[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C27H40O3 — CID 118730485

About [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 118730485) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 118730485
• Molecular Formula: C27H40O3
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.30
• IUPAC Name: [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)/C=C/c3ccc(O)cc3)CCC[C@]12C
• InChI: InChI=1S/C27H40O3/c1-19(2)7-5-8-20(3)23-15-16-24-25(9-6-18-27(23,24)4)30-26(29)17-12-21-10-13-22(28)14-11-21/h10-14,17,19-20,23-25,28H,5-9,15-16,18H2,1-4H3/b17-12+/t20-,23-,24+,25+,27-/m1/s1
• InChIKey: OGKDFTRVCATHCA-LCCVCRKISA-N
• XLogP: 7.00
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 118730485) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)/C=C/c3ccc(O)cc3)CCC[C@]12C.

What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is OGKDFTRVCATHCA-LCCVCRKISA-N. The full InChI is InChI=1S/C27H40O3/c1-19(2)7-5-8-20(3)23-15-16-24-25(9-6-18-27(23,24)4)30-26(29)17-12-21-10-13-22(28)14-11-21/h10-14,17,19-20,23-25,28H,5-9,15-16,18H2,1-4H3/b17-12+/t20-,23-,24+,25+,27-/m1/s1.

What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 412.61 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 118730485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).