2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one

C28H22Cl2O6 — CID 101168296

IUPAC2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one
SMILESCOc1c([C@@H]2C[C@@H](c3ccccc3Cl)[C@@]2(c2ccccc2Cl)c2occc(=O)c2OC)occc1=O
InChIInChI=1S/C28H22Cl2O6/c1-33-25-22(31)11-13-35-24(25)19-15-18(16-7-3-5-9-20(16)29)28(19,17-8-4-6-10-21(17)30)27-26(34-2)23(32)12-14-36-27/h3-14,18-19H,15H2,1-2H3/t18-,19-,28+/m0/s1
InChIKeyKKUZLCKZWFFCTH-RXEHIIAQSA-N
MW525.38 g/mol
LogP6.17
Rot. Bonds6

About 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one

2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one (PubChem CID 101168296) has the molecular formula C28H22Cl2O6 and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one.

Molecular Properties

Compound Name2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one
PubChem CID101168296
Molecular FormulaC28H22Cl2O6
Molecular Weight525.38 g/mol
Exact Mass524.08
IUPAC Name2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one
SMILESCOc1c([C@@H]2C[C@@H](c3ccccc3Cl)[C@@]2(c2ccccc2Cl)c2occc(=O)c2OC)occc1=O
InChIInChI=1S/C28H22Cl2O6/c1-33-25-22(31)11-13-35-24(25)19-15-18(16-7-3-5-9-20(16)29)28(19,17-8-4-6-10-21(17)30)27-26(34-2)23(32)12-14-36-27/h3-14,18-19H,15H2,1-2H3/t18-,19-,28+/m0/s1
InChIKeyKKUZLCKZWFFCTH-RXEHIIAQSA-N
XLogP6.17
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
The IUPAC name of 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one (CID 101168296) is 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one.
What is the SMILES notation for 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
The canonical SMILES for 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one is COc1c([C@@H]2C[C@@H](c3ccccc3Cl)[C@@]2(c2ccccc2Cl)c2occc(=O)c2OC)occc1=O.
What is the InChIKey of 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
The InChIKey is KKUZLCKZWFFCTH-RXEHIIAQSA-N. The full InChI is InChI=1S/C28H22Cl2O6/c1-33-25-22(31)11-13-35-24(25)19-15-18(16-7-3-5-9-20(16)29)28(19,17-8-4-6-10-21(17)30)27-26(34-2)23(32)12-14-36-27/h3-14,18-19H,15H2,1-2H3/t18-,19-,28+/m0/s1.
What are the key properties of 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one has a molecular weight of 525.38 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R)-2,3-bis(2-chlorophenyl)-2-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one is sourced from PubChem (CID 101168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).