trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol

C31H46O4 — CID 15482140

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol (PubChem CID 15482140) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol
• PubChem CID: 15482140
• Molecular Formula: C31H46O4
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.34
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol
• SMILES: Cc1ccc([C@H](O)CCC[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(O)[C@H](O)C4)CCC[C@]23C)cc1
• InChI: InChI=1S/C31H46O4/c1-20-9-12-24(13-10-20)27(32)8-4-6-21(2)25-15-16-26-23(7-5-17-31(25,26)3)14-11-22-18-28(33)30(35)29(34)19-22/h9-14,21,25-30,32-35H,4-8,15-19H2,1-3H3/b22-11-,23-14+/t21-,25-,26+,27-,28-,29-,30?,31-/m1/s1
• InChIKey: XFNHDNQUCOBQGD-DUPOREFCSA-N
• XLogP: 5.78
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol (CID 15482140) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol is Cc1ccc([C@H](O)CCC[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(O)[C@H](O)C4)CCC[C@]23C)cc1.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol?

The InChIKey is XFNHDNQUCOBQGD-DUPOREFCSA-N. The full InChI is InChI=1S/C31H46O4/c1-20-9-12-24(13-10-20)27(32)8-4-6-21(2)25-15-16-26-23(7-5-17-31(25,26)3)14-11-22-18-28(33)30(35)29(34)19-22/h9-14,21,25-30,32-35H,4-8,15-19H2,1-3H3/b22-11-,23-14+/t21-,25-,26+,27-,28-,29-,30?,31-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol?

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol has a molecular weight of 482.71 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,2,3-triol is sourced from PubChem (CID 15482140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).