(2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one

C12H11ClO4 — CID 10131269

IUPAC(2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)O[C@H]1[C@H](O)c1ccccc1Cl
InChIInChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12-/m1/s1
InChIKeyICDNYWJQGWNLFP-VXGBXAGGSA-N
MW254.67 g/mol
LogP1.83
Rot. Bonds3

About (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one

(2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one (PubChem CID 10131269) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one
PubChem CID10131269
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name(2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)O[C@H]1[C@H](O)c1ccccc1Cl
InChIInChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12-/m1/s1
InChIKeyICDNYWJQGWNLFP-VXGBXAGGSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5Z)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one
CID 10998863
Goniobutenolide A
CID 11770317
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
2(5H)-Furanone, 5-[(R)-(2-chlorophenyl)hydroxymethyl]-4-methoxy-, (5S)-rel-
CID 60572
(5Z)-5-[(2S,3S)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one
CID 10421437
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964
ethyl (Z)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722965
5-(2,6-Dichlorophenyl)-3-hydroxy-4-methyl-2,5-dihydrofuran-2-one
CID 2805284
2,3-Dihydroxypropyl 2-chlorobenzoate
CID 40180
(5E)-5-[(2S,3S)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one
CID 11776091
2-(3-Chlorophenyl)-4-propan-2-yloxy-2,3-dihydropyran-6-one
CID 53382868
2-(2-chloro-6-fluorophenyl)-4-hydroxy-3-methyl-2H-furan-5-one
CID 2805249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one?
The IUPAC name of (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one (CID 10131269) is (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one is COC1=CC(=O)O[C@H]1[C@H](O)c1ccccc1Cl.
What is the InChIKey of (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one?
The InChIKey is ICDNYWJQGWNLFP-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12-/m1/s1.
What are the key properties of (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one?
(2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one has a molecular weight of 254.67 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 10131269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).