trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H46O4 — CID 166640076

IUPACtrans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(O)CO)CC[C@@]23C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C28H46O4/c1-19(8-6-13-26(3,32)18-29)24-12-15-27(4)22(9-7-14-28(24,27)5)11-10-21-16-23(30)17-25(31)20(21)2/h10-11,19,23-25,29-32H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,25+,26?,27+,28-/m1/s1
InChIKeyBRKISPKRHSKJQO-OOOOEGJKSA-N
MW446.67 g/mol
LogP5.07
Rot. Bonds7

About trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 166640076) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID166640076
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Nametrans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(O)CO)CC[C@@]23C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C28H46O4/c1-19(8-6-13-26(3,32)18-29)24-12-15-27(4)22(9-7-14-28(24,27)5)11-10-21-16-23(30)17-25(31)20(21)2/h10-11,19,23-25,29-32H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,25+,26?,27+,28-/m1/s1
InChIKeyBRKISPKRHSKJQO-OOOOEGJKSA-N
XLogP5.07
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

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
5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 123873101
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 98044057
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
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptane-1,2,3-triol
CID 177475275
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
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-[(1R,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58364265

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 166640076) is trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(O)CO)CC[C@@]23C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is BRKISPKRHSKJQO-OOOOEGJKSA-N. The full InChI is InChI=1S/C28H46O4/c1-19(8-6-13-26(3,32)18-29)24-12-15-27(4)22(9-7-14-28(24,27)5)11-10-21-16-23(30)17-25(31)20(21)2/h10-11,19,23-25,29-32H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,25+,26?,27+,28-/m1/s1.
What are the key properties of trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 446.67 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 166640076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).