2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate

C29H38O6 — CID 142062661

IUPAC2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)OC(C)(C)C3CCC(C)C(C)C3)cc2)cc1
InChIInChI=1S/C29H38O6/c1-19-8-9-23(18-20(19)2)29(5,6)35-27(31)34-25-16-12-22(13-17-25)28(3,4)21-10-14-24(15-11-21)33-26(30)32-7/h10-17,19-20,23H,8-9,18H2,1-7H3
InChIKeyMROUOZNGMQNYKX-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.52
Rot. Bonds6

About 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate

2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate (PubChem CID 142062661) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate
PubChem CID142062661
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)OC(C)(C)C3CCC(C)C(C)C3)cc2)cc1
InChIInChI=1S/C29H38O6/c1-19-8-9-23(18-20(19)2)29(5,6)35-27(31)34-25-16-12-22(13-17-25)28(3,4)21-10-14-24(15-11-21)33-26(30)32-7/h10-17,19-20,23H,8-9,18H2,1-7H3
InChIKeyMROUOZNGMQNYKX-UHFFFAOYSA-N
XLogP7.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate (CID 142062661) is 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate is COC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)OC(C)(C)C3CCC(C)C(C)C3)cc2)cc1.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate?
The InChIKey is MROUOZNGMQNYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6/c1-19-8-9-23(18-20(19)2)29(5,6)35-27(31)34-25-16-12-22(13-17-25)28(3,4)21-10-14-24(15-11-21)33-26(30)32-7/h10-17,19-20,23H,8-9,18H2,1-7H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate?
2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate has a molecular weight of 482.62 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate is sourced from PubChem (CID 142062661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).