trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C31H44O3S — CID 88569412

About trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 88569412) has the molecular formula C31H44O3S and a molecular weight of 496.76 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 88569412
• Molecular Formula: C31H44O3S
• Molecular Weight: 496.76 g/mol
• Exact Mass: 496.30
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CSc2cccc(C(C)(C)O)c2)C[C@H]1O
• InChI: InChI=1S/C31H44O3S/c1-20(19-35-25-10-6-9-24(18-25)30(3,4)34)26-13-14-27-23(8-7-15-31(26,27)5)12-11-22-16-28(32)21(2)29(33)17-22/h6,9-12,18,20,26-29,32-34H,2,7-8,13-17,19H2,1,3-5H3/b23-12+/t20-,26?,27?,28+,29+,31+/m0/s1
• InChIKey: AJRIDZOAMIRTTE-BIIHAANLSA-N
• XLogP: 6.78
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.76
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 88569412) is trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CSc2cccc(C(C)(C)O)c2)C[C@H]1O.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is AJRIDZOAMIRTTE-BIIHAANLSA-N. The full InChI is InChI=1S/C31H44O3S/c1-20(19-35-25-10-6-9-24(18-25)30(3,4)34)26-13-14-27-23(8-7-15-31(26,27)5)12-11-22-16-28(32)21(2)29(33)17-22/h6,9-12,18,20,26-29,32-34H,2,7-8,13-17,19H2,1,3-5H3/b23-12+/t20-,26?,27?,28+,29+,31+/m0/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 496.76 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 88569412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).