5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid

C15H14O7 — CID 122496509

IUPAC5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2c([C@H]3C[C@@H](O)[C@@H](CO)O3)cccc2oc1=O
InChIInChI=1S/C15H14O7/c16-6-13-10(17)5-12(21-13)7-2-1-3-11-8(7)4-9(14(18)19)15(20)22-11/h1-4,10,12-13,16-17H,5-6H2,(H,18,19)/t10-,12-,13-/m1/s1
InChIKeySRRVNQJBHGKMOV-RAIGVLPGSA-N
MW306.27 g/mol
LogP0.67
Rot. Bonds3

About 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid

5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid (PubChem CID 122496509) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid
PubChem CID122496509
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2c([C@H]3C[C@@H](O)[C@@H](CO)O3)cccc2oc1=O
InChIInChI=1S/C15H14O7/c16-6-13-10(17)5-12(21-13)7-2-1-3-11-8(7)4-9(14(18)19)15(20)22-11/h1-4,10,12-13,16-17H,5-6H2,(H,18,19)/t10-,12-,13-/m1/s1
InChIKeySRRVNQJBHGKMOV-RAIGVLPGSA-N
XLogP0.67
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-2-(hydroxymethyl)-5-naphthalen-1-yloxolan-3-ol
CID 174024474
(2R,3S)-2-(hydroxymethyl)-5-naphthalen-1-yloxolan-3-ol
CID 66870779
(2R,3S,5R)-2-(hydroxymethyl)-5-phenanthren-1-yloxolan-3-ol
CID 23660970
(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol
CID 87769450
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyridin-2-one
CID 90963679
[4-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]phenyl]-phenylmethanone
CID 135021118
2-oxochromene-3-carboxylic acid
CID 161011590
(2R,3S,5S)-2-(hydroxymethyl)-5-(2,4,5-trimethylphenyl)oxolan-3-ol
CID 102506290
(2R,3S,5S)-2-(hydroxymethyl)-5-[3-[(E)-2-phenylethenyl]phenyl]oxolan-3-ol
CID 11702098
(2R,3R,5R)-2-(hydroxymethyl)-5-(4-phenyldiazenylphenyl)oxolan-3-ol
CID 59119138
(2R,3S,5R)-5-(2,4-difluoro-3-iodophenyl)-2-(hydroxymethyl)oxolan-3-ol
CID 24773387
6-oxobenzo[c]chromene-7-carboxylic acid
CID 14083219

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid (CID 122496509) is 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2c([C@H]3C[C@@H](O)[C@@H](CO)O3)cccc2oc1=O.
What is the InChIKey of 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid?
The InChIKey is SRRVNQJBHGKMOV-RAIGVLPGSA-N. The full InChI is InChI=1S/C15H14O7/c16-6-13-10(17)5-12(21-13)7-2-1-3-11-8(7)4-9(14(18)19)15(20)22-11/h1-4,10,12-13,16-17H,5-6H2,(H,18,19)/t10-,12-,13-/m1/s1.
What are the key properties of 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid?
5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 122496509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).