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

C26H40O2 — CID 90700971

IUPACtrans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=CC(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H40O2/c1-17(2)8-9-18(3)23-12-13-24-20(7-6-14-26(23,24)5)10-11-21-15-22(27)16-25(28)19(21)4/h8-11,17-18,22-25,27-28H,4,6-7,12-16H2,1-3,5H3/t18-,22-,23-,24?,25+,26-/m1/s1
InChIKeyNIRWWOKGAWORMT-ULOUGDLCSA-N
MW384.60 g/mol
LogP5.98
Rot. Bonds4

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

trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 90700971) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID90700971
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=CC(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H40O2/c1-17(2)8-9-18(3)23-12-13-24-20(7-6-14-26(23,24)5)10-11-21-15-22(27)16-25(28)19(21)4/h8-11,17-18,22-25,27-28H,4,6-7,12-16H2,1-3,5H3/t18-,22-,23-,24?,25+,26-/m1/s1
InChIKeyNIRWWOKGAWORMT-ULOUGDLCSA-N
XLogP5.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-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

(1R,5Z)-5-[(2E)-2-[(1R)-7a-methyl-1-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58899344
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90820058
cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 125033113
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90264446
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-(trideuteriomethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 71749293
trans-(1R,3S,5E)-5-[(2E)-2-[1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44593760
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1R,3aR,7aR)-1-[(E,2S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 126843202
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87339830
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87086023
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 76902091
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6436131
(3S)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87694004

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 90700971) is trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-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)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=CC(C)C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is NIRWWOKGAWORMT-ULOUGDLCSA-N. The full InChI is InChI=1S/C26H40O2/c1-17(2)8-9-18(3)23-12-13-24-20(7-6-14-26(23,24)5)10-11-21-15-22(27)16-25(28)19(21)4/h8-11,17-18,22-25,27-28H,4,6-7,12-16H2,1-3,5H3/t18-,22-,23-,24?,25+,26-/m1/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 384.60 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90700971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).