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

C25H38O4S — CID 44517674

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCS(C)(=O)=O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C25H38O4S/c1-17(7-6-14-30(4,28)29)22-11-12-23-19(8-5-13-25(22,23)3)9-10-20-15-21(26)16-24(27)18(20)2/h9-11,17,21,23-24,26-27H,2,5-8,12-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,23+,24+,25-/m1/s1
InChIKeyWZXBCMVUGHHMMF-JSCZLARVSA-N
MW434.64 g/mol
LogP4.51
Rot. Bonds6

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 44517674) has the molecular formula C25H38O4S and a molecular weight of 434.64 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID44517674
Molecular FormulaC25H38O4S
Molecular Weight434.64 g/mol
Exact Mass434.25
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCS(C)(=O)=O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C25H38O4S/c1-17(7-6-14-30(4,28)29)22-11-12-23-19(8-5-13-25(22,23)3)9-10-20-15-21(26)16-24(27)18(20)2/h9-11,17,21,23-24,26-27H,2,5-8,12-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,23+,24+,25-/m1/s1
InChIKeyWZXBCMVUGHHMMF-JSCZLARVSA-N
XLogP4.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

Lunacalcipol
CID 10672195
trans-(1R,3S,5E)-5-[(2Z)-2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonylbutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44343102
trans-(1R,3S,5E)-5-[(2Z)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44343443
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
CID 44561442
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
CID 70691857
trans-(1S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10577159
(5E)-5-[(2Z)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44343115
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162674867
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-tert-butylsulfonylpropoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 9935506
(1r,2e,3r,5z,7e)-17-{(1s)-1-[(2-Ethyl-2-Hydroxybutyl)sulfanyl]ethyl}-2-(2-Hydroxyethylidene)-9,10-Secoestra-5,7,16-Triene-1,3-Diol
CID 44561441
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1R)-1-[3-(trifluoromethylsulfonyl)propoxy]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 17757781
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-(trifluoromethylsulfonyl)pentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 17757782

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 44517674) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCS(C)(=O)=O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is WZXBCMVUGHHMMF-JSCZLARVSA-N. The full InChI is InChI=1S/C25H38O4S/c1-17(7-6-14-30(4,28)29)22-11-12-23-19(8-5-13-25(22,23)3)9-10-20-15-21(26)16-24(27)18(20)2/h9-11,17,21,23-24,26-27H,2,5-8,12-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,23+,24+,25-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 434.64 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 44517674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).