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

C31H44O4 — CID 10206083

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10206083) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 10206083
• Molecular Formula: C31H44O4
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.32
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)COc2ccccc2C(C)(C)O)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C31H44O4/c1-20(19-35-29-11-7-6-10-27(29)30(3,4)34)25-14-15-26-22(9-8-16-31(25,26)5)12-13-23-17-24(32)18-28(33)21(23)2/h6-7,10-13,20,24-26,28,32-34H,2,8-9,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25?,26?,28-,31+/m0/s1
• InChIKey: UIDJFGMRIIGIQM-IIABVLQUSA-N
• XLogP: 6.07
• 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	480.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10206083) is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)COc2ccccc2C(C)(C)O)C[C@@H](O)C[C@@H]1O.

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

The InChIKey is UIDJFGMRIIGIQM-IIABVLQUSA-N. The full InChI is InChI=1S/C31H44O4/c1-20(19-35-29-11-7-6-10-27(29)30(3,4)34)25-14-15-26-22(9-8-16-31(25,26)5)12-13-23-17-24(32)18-28(33)21(23)2/h6-7,10-13,20,24-26,28,32-34H,2,8-9,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25?,26?,28-,31+/m0/s1.

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 480.69 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[2-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10206083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).