trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol

C27H44O3 — CID 122493181

IUPACtrans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](C)C[C@@H]1O
InChIInChI=1S/C27H44O3/c1-18-16-22(19(2)25(28)17-18)10-9-21-8-7-13-27(6)23(11-12-24(21)27)20(3)30-15-14-26(4,5)29/h9-10,18,20,23-25,28-29H,2,7-8,11-17H2,1,3-6H3/b21-9+,22-10+/t18-,20+,23-,24+,25+,27-/m1/s1
InChIKeyFBTAAXFGMDKLMZ-JQEOGNCHSA-N
MW416.65 g/mol
LogP5.97
Rot. Bonds6

About trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol

trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol (PubChem CID 122493181) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
PubChem CID122493181
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Nametrans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](C)C[C@@H]1O
InChIInChI=1S/C27H44O3/c1-18-16-22(19(2)25(28)17-18)10-9-21-8-7-13-27(6)23(11-12-24(21)27)20(3)30-15-14-26(4,5)29/h9-10,18,20,23-25,28-29H,2,7-8,11-17H2,1,3-6H3/b21-9+,22-10+/t18-,20+,23-,24+,25+,27-/m1/s1
InChIKeyFBTAAXFGMDKLMZ-JQEOGNCHSA-N
XLogP5.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6398761
trans-(1R,3S,5E)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 12019456
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91583842
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4,4-dichloro-5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177483736
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4,5-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 101018468
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
4-[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol
CID 162342642
trans-(1R,3S,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;trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-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 87865275
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4,6-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10367721
(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 142882347

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
The IUPAC name of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol (CID 122493181) is trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
The canonical SMILES for trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol is C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](C)C[C@@H]1O.
What is the InChIKey of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
The InChIKey is FBTAAXFGMDKLMZ-JQEOGNCHSA-N. The full InChI is InChI=1S/C27H44O3/c1-18-16-22(19(2)25(28)17-18)10-9-21-8-7-13-27(6)23(11-12-24(21)27)20(3)30-15-14-26(4,5)29/h9-10,18,20,23-25,28-29H,2,7-8,11-17H2,1,3-6H3/b21-9+,22-10+/t18-,20+,23-,24+,25+,27-/m1/s1.
What are the key properties of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol has a molecular weight of 416.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 122493181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).