cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C33H56O3 — CID 88596259

IUPACcis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(O)(CCCC)CCCC)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C33H56O3/c1-6-8-19-33(36,20-9-7-2)21-10-12-24(3)29-16-17-30-26(13-11-18-32(29,30)5)14-15-27-22-28(34)23-31(35)25(27)4/h14-15,24,28-31,34-36H,4,6-13,16-23H2,1-3,5H3/b26-14?,27-15-/t24-,28-,29-,30?,31-,32-/m1/s1
InChIKeyANJWCUOTPXGMEY-PDYNDWMKSA-N
MW500.81 g/mol
LogP8.05
Rot. Bonds12

About cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 88596259) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID88596259
Molecular FormulaC33H56O3
Molecular Weight500.81 g/mol
Exact Mass500.42
IUPAC Namecis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(O)(CCCC)CCCC)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C33H56O3/c1-6-8-19-33(36,20-9-7-2)21-10-12-24(3)29-16-17-30-26(13-11-18-32(29,30)5)14-15-27-22-28(34)23-31(35)25(27)4/h14-15,24,28-31,34-36H,4,6-13,16-23H2,1-3,5H3/b26-14?,27-15-/t24-,28-,29-,30?,31-,32-/m1/s1
InChIKeyANJWCUOTPXGMEY-PDYNDWMKSA-N
XLogP8.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54326530
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90752096
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10365307
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91827821
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,6S)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54053339
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 169424948
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019073
cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11704435
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 88596259) is cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(O)(CCCC)CCCC)C[C@@H](O)C[C@H]1O.
What is the InChIKey of cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ANJWCUOTPXGMEY-PDYNDWMKSA-N. The full InChI is InChI=1S/C33H56O3/c1-6-8-19-33(36,20-9-7-2)21-10-12-24(3)29-16-17-30-26(13-11-18-32(29,30)5)14-15-27-22-28(34)23-31(35)25(27)4/h14-15,24,28-31,34-36H,4,6-13,16-23H2,1-3,5H3/b26-14?,27-15-/t24-,28-,29-,30?,31-,32-/m1/s1.
What are the key properties of cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 500.81 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 88596259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).