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

C28H22Cl2O6 — CID 101168293

IUPAC2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one
SMILESCOc1c([C@@H]2[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)[C@H]2c2occc(=O)c2OC)occc1=O
InChIInChI=1S/C28H22Cl2O6/c1-33-25-19(31)11-13-35-27(25)23-21(15-3-7-17(29)8-4-15)22(16-5-9-18(30)10-6-16)24(23)28-26(34-2)20(32)12-14-36-28/h3-14,21-24H,1-2H3/t21-,22-,23+,24+/m0/s1
InChIKeyVJVLXKUWBWLRJC-CJRSTVEYSA-N
MW525.38 g/mol
LogP6.37
Rot. Bonds6

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

2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one (PubChem CID 101168293) has the molecular formula C28H22Cl2O6 and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one.

Molecular Properties

Compound Name2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one
PubChem CID101168293
Molecular FormulaC28H22Cl2O6
Molecular Weight525.38 g/mol
Exact Mass524.08
IUPAC Name2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one
SMILESCOc1c([C@@H]2[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)[C@H]2c2occc(=O)c2OC)occc1=O
InChIInChI=1S/C28H22Cl2O6/c1-33-25-19(31)11-13-35-27(25)23-21(15-3-7-17(29)8-4-15)22(16-5-9-18(30)10-6-16)24(23)28-26(34-2)20(32)12-14-36-28/h3-14,21-24H,1-2H3/t21-,22-,23+,24+/m0/s1
InChIKeyVJVLXKUWBWLRJC-CJRSTVEYSA-N
XLogP6.37
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 ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
The IUPAC name of 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one (CID 101168293) is 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one.
What is the SMILES notation for 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
The canonical SMILES for 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one is COc1c([C@@H]2[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)[C@H]2c2occc(=O)c2OC)occc1=O.
What is the InChIKey of 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
The InChIKey is VJVLXKUWBWLRJC-CJRSTVEYSA-N. The full InChI is InChI=1S/C28H22Cl2O6/c1-33-25-19(31)11-13-35-27(25)23-21(15-3-7-17(29)8-4-15)22(16-5-9-18(30)10-6-16)24(23)28-26(34-2)20(32)12-14-36-28/h3-14,21-24H,1-2H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one?
2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one has a molecular weight of 525.38 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one is sourced from PubChem (CID 101168293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).