trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol

C29H50O3 — CID 10072269

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

trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol (PubChem CID 10072269) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol
• PubChem CID: 10072269
• Molecular Formula: C29H50O3
• Molecular Weight: 446.72 g/mol
• Exact Mass: 446.38
• IUPAC Name: trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol
• SMILES: CCCC(/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12)=C1C[C@@H](O)C[C@H](O)C1
• InChI: InChI=1S/C29H50O3/c1-6-9-21(23-17-24(30)19-25(31)18-23)16-22-11-8-15-29(5)26(12-13-27(22)29)20(2)10-7-14-28(3,4)32/h16,20,24-27,30-32H,6-15,17-19H2,1-5H3/b22-16+/t20-,24-,25-,26-,27+,29-/m1/s1
• InChIKey: LVACKKWYECVAJS-ISHHCLGXSA-N
• XLogP: 6.71
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.72
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol (CID 10072269) is trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol is CCCC(/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12)=C1C[C@@H](O)C[C@H](O)C1.

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

The InChIKey is LVACKKWYECVAJS-ISHHCLGXSA-N. The full InChI is InChI=1S/C29H50O3/c1-6-9-21(23-17-24(30)19-25(31)18-23)16-22-11-8-15-29(5)26(12-13-27(22)29)20(2)10-7-14-28(3,4)32/h16,20,24-27,30-32H,6-15,17-19H2,1-5H3/b22-16+/t20-,24-,25-,26-,27+,29-/m1/s1.

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

trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol has a molecular weight of 446.72 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 10072269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).