trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C26H42O4 — CID 177493343

IUPACtrans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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=C2\CCC[C@@]3(C)C2CCC3[C@](C)(O)CC[C@H](O)CC)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H42O4/c1-5-20(27)12-14-26(4,30)24-11-10-22-18(7-6-13-25(22,24)3)8-9-19-15-21(28)16-23(29)17(19)2/h8-9,20-24,27-30H,2,5-7,10-16H2,1,3-4H3/b18-8-,19-9-/t20-,21-,22?,23+,24?,25+,26-/m1/s1
InChIKeyKDFRNNGQQHRNRQ-HXLPFWOGSA-N
MW418.62 g/mol
LogP4.43
Rot. Bonds6

About trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 177493343) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID177493343
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Nametrans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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=C2\CCC[C@@]3(C)C2CCC3[C@](C)(O)CC[C@H](O)CC)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H42O4/c1-5-20(27)12-14-26(4,30)24-11-10-22-18(7-6-13-25(22,24)3)8-9-19-15-21(28)16-23(29)17(19)2/h8-9,20-24,27-30H,2,5-7,10-16H2,1,3-4H3/b18-8-,19-9-/t20-,21-,22?,23+,24?,25+,26-/m1/s1
InChIKeyKDFRNNGQQHRNRQ-HXLPFWOGSA-N
XLogP4.43
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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-[(1S,3aS,7aS)-1-[(2S)-2-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 87308894
(1R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,7-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 88995011
cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-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 87308341
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-fluoro-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 88640984
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89226433
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
(2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,5-diol
CID 88994903
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
(5Z)-5-[(2E)-2-[1-(5,5-difluoro-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 156963159

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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 trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 177493343) is trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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 trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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 trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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=C2\CCC[C@@]3(C)C2CCC3[C@](C)(O)CC[C@H](O)CC)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is KDFRNNGQQHRNRQ-HXLPFWOGSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-20(27)12-14-26(4,30)24-11-10-22-18(7-6-13-25(22,24)3)8-9-19-15-21(28)16-23(29)17(19)2/h8-9,20-24,27-30H,2,5-7,10-16H2,1,3-4H3/b18-8-,19-9-/t20-,21-,22?,23+,24?,25+,26-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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 418.62 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-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 177493343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).