(3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

C20H21ClO4 — CID 122178351

IUPAC(3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H21ClO4/c1-23-18-8-7-13(10-19(18)24-2)9-15-12-25-20(22)16(15)11-14-5-3-4-6-17(14)21/h3-8,10,15-16H,9,11-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyDIJFPQUCXGTIQW-JKSUJKDBSA-N
MW360.84 g/mol
LogP3.93
Rot. Bonds6

About (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

(3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 122178351) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID122178351
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name(3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H21ClO4/c1-23-18-8-7-13(10-19(18)24-2)9-15-12-25-20(22)16(15)11-14-5-3-4-6-17(14)21/h3-8,10,15-16H,9,11-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyDIJFPQUCXGTIQW-JKSUJKDBSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (CID 122178351) is (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccccc2Cl)cc1OC.
What is the InChIKey of (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is DIJFPQUCXGTIQW-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-23-18-8-7-13(10-19(18)24-2)9-15-12-25-20(22)16(15)11-14-5-3-4-6-17(14)21/h3-8,10,15-16H,9,11-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
(3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 360.84 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 122178351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).