(3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

C31H46O4 — CID 163980849

About (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

(3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (PubChem CID 163980849) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
• PubChem CID: 163980849
• Molecular Formula: C31H46O4
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.34
• IUPAC Name: (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
• SMILES: CC1C(O)C/C(=C/C=C2\CCC[C@]3(C)C2CCC3[C@@H](C)COc2cccc(C(C)(C)O)c2)C[C@H]1O
• InChI: InChI=1S/C31H46O4/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/h6,9-12,18,20-21,26-29,32-34H,7-8,13-17,19H2,1-5H3/b22-11-,23-12+/t20-,21?,26?,27?,28?,29+,31-/m0/s1
• InChIKey: SYGBZIDGEUMROX-XSJLIKMTSA-N
• XLogP: 6.15
• TPSA: 69.92 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	482.71
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

The IUPAC name of (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (CID 163980849) is (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.

What is the SMILES notation for (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

The canonical SMILES for (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is CC1C(O)C/C(=C/C=C2\CCC[C@]3(C)C2CCC3[C@@H](C)COc2cccc(C(C)(C)O)c2)C[C@H]1O.

What is the InChIKey of (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

The InChIKey is SYGBZIDGEUMROX-XSJLIKMTSA-N. The full InChI is InChI=1S/C31H46O4/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/h6,9-12,18,20-21,26-29,32-34H,7-8,13-17,19H2,1-5H3/b22-11-,23-12+/t20-,21?,26?,27?,28?,29+,31-/m0/s1.

What are the key properties of (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?

(3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol has a molecular weight of 482.71 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is sourced from PubChem (CID 163980849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).