(3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one

C12H14O4 — CID 125476085

IUPAC(3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one
SMILESCOc1ccccc1[C@H]1C(=O)OC[C@@H]1CO
InChIInChI=1S/C12H14O4/c1-15-10-5-3-2-4-9(10)11-8(6-13)7-16-12(11)14/h2-5,8,11,13H,6-7H2,1H3/t8-,11-/m0/s1
InChIKeyMDBBKXYBTJDTOH-KWQFWETISA-N
MW222.24 g/mol
LogP0.94
Rot. Bonds3

About (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one

(3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one (PubChem CID 125476085) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one
PubChem CID125476085
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one
SMILESCOc1ccccc1[C@H]1C(=O)OC[C@@H]1CO
InChIInChI=1S/C12H14O4/c1-15-10-5-3-2-4-9(10)11-8(6-13)7-16-12(11)14/h2-5,8,11,13H,6-7H2,1H3/t8-,11-/m0/s1
InChIKeyMDBBKXYBTJDTOH-KWQFWETISA-N
XLogP0.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-4-(2-methoxyphenyl)oxolane-2,5-dione
CID 102002061
(4R)-4-(2-methoxyphenyl)oxolan-2-one
CID 125041277
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
(5R,5aR,8aR)-5-(2-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 139235908
[4-(2-methoxyphenyl)piperidin-3-yl]methanol
CID 70454555
(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one
CID 11413679
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
2-(diethylamino)-3-(2-methoxyphenyl)cyclopropan-1-one
CID 155346145
(4R)-4-(2-methoxyphenyl)oxan-2-one
CID 102162609
[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 67782895
4-hydroxy-3-(2-methoxyphenyl)-1-propan-2-ylpyrrolidin-2-one
CID 118535332
1-[[2-(2-methoxyphenyl)cyclopropyl]methyl]pyrrolidine-2,5-dione
CID 141362765

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one?
The IUPAC name of (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one (CID 125476085) is (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one.
What is the SMILES notation for (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one?
The canonical SMILES for (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one is COc1ccccc1[C@H]1C(=O)OC[C@@H]1CO.
What is the InChIKey of (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one?
The InChIKey is MDBBKXYBTJDTOH-KWQFWETISA-N. The full InChI is InChI=1S/C12H14O4/c1-15-10-5-3-2-4-9(10)11-8(6-13)7-16-12(11)14/h2-5,8,11,13H,6-7H2,1H3/t8-,11-/m0/s1.
What are the key properties of (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one?
(3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one has a molecular weight of 222.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(hydroxymethyl)-3-(2-methoxyphenyl)oxolan-2-one is sourced from PubChem (CID 125476085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).