trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol

C25H40O4S — CID 122388054

IUPACtrans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
SMILESC[C@H](SCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@H]12
InChIInChI=1S/C25H40O4S/c1-16(30-15-25(2,3)29)19-9-10-20-18(5-4-6-21(19)20)8-7-17-13-23(27)22(11-12-26)24(28)14-17/h7-8,11,16,19-21,23-24,26-29H,4-6,9-10,12-15H2,1-3H3/b17-7-,18-8-,22-11+/t16-,19+,20-,21+,23+,24+/m0/s1
InChIKeyQRQCMTXBVASGIB-BADFNLEFSA-N
MW436.66 g/mol
LogP3.99
Rot. Bonds6

About trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol (PubChem CID 122388054) has the molecular formula C25H40O4S and a molecular weight of 436.66 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
PubChem CID122388054
Molecular FormulaC25H40O4S
Molecular Weight436.66 g/mol
Exact Mass436.26
IUPAC Nametrans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
SMILESC[C@H](SCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@H]12
InChIInChI=1S/C25H40O4S/c1-16(30-15-25(2,3)29)19-9-10-20-18(5-4-6-21(19)20)8-7-17-13-23(27)22(11-12-26)24(28)14-17/h7-8,11,16,19-21,23-24,26-29H,4-6,9-10,12-15H2,1-3H3/b17-7-,18-8-,22-11+/t16-,19+,20-,21+,23+,24+/m0/s1
InChIKeyQRQCMTXBVASGIB-BADFNLEFSA-N
XLogP3.99
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.66
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 158349685
trans-(1R,3R)-5-[2-[(3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123575093
trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 158806111
trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol
CID 11662347
(3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 154541567
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-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 76685110
trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 59264415
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10409744
trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
CID 91000882
trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59925759
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol
CID 89233386
(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 130348600

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol (CID 122388054) is trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol is C[C@H](SCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@H]12.
What is the InChIKey of trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?
The InChIKey is QRQCMTXBVASGIB-BADFNLEFSA-N. The full InChI is InChI=1S/C25H40O4S/c1-16(30-15-25(2,3)29)19-9-10-20-18(5-4-6-21(19)20)8-7-17-13-23(27)22(11-12-26)24(28)14-17/h7-8,11,16,19-21,23-24,26-29H,4-6,9-10,12-15H2,1-3H3/b17-7-,18-8-,22-11+/t16-,19+,20-,21+,23+,24+/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol has a molecular weight of 436.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol is sourced from PubChem (CID 122388054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).