CD0

2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol

Created:	2018-05-09
Last modified:	2020-11-11

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1 entries where CD0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	3
Bond Count	56
Aromatic Bond Count	6

2D diagram of CD0

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Chemical Component Summary
Name	2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
Systematic Name (OpenEye OEToolkits)	2-[(1~{R},2~{R},5~{S})-5-methyl-2-prop-1-en-2-yl-cyclohexyl]-5-pentyl-benzene-1,3-diol
Formula	C₂₁ H₃₂ O₂
Molecular Weight	316.478
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
SMILES	CACTVS	3.385	CCCCCc1cc(O)c([CH]2C[CH](C)CC[CH]2C(C)=C)c(O)c1
SMILES	OpenEye OEToolkits	2.0.6	CCCCCc1cc(c(c(c1)O)C2CC(CCC2C(=C)C)C)O
Canonical SMILES	CACTVS	3.385	CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]2C(=C)C)C)O
InChI	InChI	1.03	InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1
InChIKey	InChI	1.03	CODIXLGYYWMJFS-RYQLBKOJSA-N

Related Resource References

Resource Name	Reference
PubChem	35026110

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.