(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid

C14H16O7 — CID 97034967

IUPAC(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
SMILESCOc1cc([C@@H]2OC(=O)C[C@@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H16O7/c1-18-9-4-7(5-10(19-2)13(9)20-3)12-8(14(16)17)6-11(15)21-12/h4-5,8,12H,6H2,1-3H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyHNYDFNDVZVSIKI-UFBFGSQYSA-N
MW296.28 g/mol
LogP1.40
Rot. Bonds5

About (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid

(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid (PubChem CID 97034967) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
PubChem CID97034967
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
SMILESCOc1cc([C@@H]2OC(=O)C[C@@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H16O7/c1-18-9-4-7(5-10(19-2)13(9)20-3)12-8(14(16)17)6-11(15)21-12/h4-5,8,12H,6H2,1-3H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyHNYDFNDVZVSIKI-UFBFGSQYSA-N
XLogP1.40
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397
(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
(2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034807
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 140974945
(2S,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034924
(2R,3R)-2-(4-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034913
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
CID 102547432
N-cyclopentyl-2-(3,4-dimethoxyphenyl)-5-oxooxolane-3-carboxamide
CID 4642297
2-(3,4-dimethoxyphenyl)-5-oxo-N-(2-phenylethyl)oxolane-3-carboxamide
CID 6618904

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid (CID 97034967) is (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid is COc1cc([C@@H]2OC(=O)C[C@@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid?
The InChIKey is HNYDFNDVZVSIKI-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H16O7/c1-18-9-4-7(5-10(19-2)13(9)20-3)12-8(14(16)17)6-11(15)21-12/h4-5,8,12H,6H2,1-3H3,(H,16,17)/t8-,12-/m0/s1.
What are the key properties of (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid?
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 97034967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).