[(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate

C29H42O4 — CID 102315566

IUPAC[(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate
SMILESCOc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)[C@]23CCCC(=O)[C@H]2C(C)(C)[C@H]3C)cc1
InChIInChI=1S/C29H42O4/c1-18-10-15-22(28(5,6)20-11-13-21(32-7)14-12-20)24(17-18)33-26(31)29-16-8-9-23(30)25(29)27(3,4)19(29)2/h11-14,18-19,22,24-25H,8-10,15-17H2,1-7H3/t18-,19-,22-,24-,25+,29+/m1/s1
InChIKeyVIRYXWXRDPQKAH-HQXXWBANSA-N
MW454.65 g/mol
LogP6.35
Rot. Bonds5

About [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate

[(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate (PubChem CID 102315566) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate
PubChem CID102315566
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name[(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate
SMILESCOc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)[C@]23CCCC(=O)[C@H]2C(C)(C)[C@H]3C)cc1
InChIInChI=1S/C29H42O4/c1-18-10-15-22(28(5,6)20-11-13-21(32-7)14-12-20)24(17-18)33-26(31)29-16-8-9-23(30)25(29)27(3,4)19(29)2/h11-14,18-19,22,24-25H,8-10,15-17H2,1-7H3/t18-,19-,22-,24-,25+,29+/m1/s1
InChIKeyVIRYXWXRDPQKAH-HQXXWBANSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate (CID 102315566) is [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate is COc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)[C@]23CCCC(=O)[C@H]2C(C)(C)[C@H]3C)cc1.
What is the InChIKey of [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate?
The InChIKey is VIRYXWXRDPQKAH-HQXXWBANSA-N. The full InChI is InChI=1S/C29H42O4/c1-18-10-15-22(28(5,6)20-11-13-21(32-7)14-12-20)24(17-18)33-26(31)29-16-8-9-23(30)25(29)27(3,4)19(29)2/h11-14,18-19,22,24-25H,8-10,15-17H2,1-7H3/t18-,19-,22-,24-,25+,29+/m1/s1.
What are the key properties of [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate?
[(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate has a molecular weight of 454.65 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexyl] (1S,6S,8R)-7,7,8-trimethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate is sourced from PubChem (CID 102315566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).