3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one

C14H16O6 — CID 162998450

IUPAC3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2oc(=O)c([C@H](O)[C@@H](C)O)cc2c1
InChIInChI=1S/C14H16O6/c1-7(15)12(16)10-5-8-4-9(18-2)6-11(19-3)13(8)20-14(10)17/h4-7,12,15-16H,1-3H3/t7-,12-/m1/s1
InChIKeyPXWYQHRGBXUBIF-JMCQJSRRSA-N
MW280.28 g/mol
LogP1.22
Rot. Bonds4

About 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one

3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one (PubChem CID 162998450) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one.

Molecular Properties

Compound Name3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one
PubChem CID162998450
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2oc(=O)c([C@H](O)[C@@H](C)O)cc2c1
InChIInChI=1S/C14H16O6/c1-7(15)12(16)10-5-8-4-9(18-2)6-11(19-3)13(8)20-14(10)17/h4-7,12,15-16H,1-3H3/t7-,12-/m1/s1
InChIKeyPXWYQHRGBXUBIF-JMCQJSRRSA-N
XLogP1.22
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-benzofuran
CID 10358261
(1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol
CID 54672025
2-butyl-5,7-dimethoxy-1-benzofuran
CID 135058890
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
N-hydroxy-6,8-dimethoxy-4-methyl-2-oxochromene-3-carboxamide
CID 134912070
1-(2,4-dimethoxyphenyl)-1-(methylamino)propan-2-ol
CID 116859416
6,8-dichloro-N-(2,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1264879
1-(2-fluoro-3,5-dimethoxyphenyl)ethanol
CID 117289259
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
3,6-dimethoxy-2-propan-2-ylnaphthalene
CID 71390395
8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one
CID 20609319

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one?
The IUPAC name of 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one (CID 162998450) is 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one.
What is the SMILES notation for 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one?
The canonical SMILES for 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one is COc1cc(OC)c2oc(=O)c([C@H](O)[C@@H](C)O)cc2c1.
What is the InChIKey of 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one?
The InChIKey is PXWYQHRGBXUBIF-JMCQJSRRSA-N. The full InChI is InChI=1S/C14H16O6/c1-7(15)12(16)10-5-8-4-9(18-2)6-11(19-3)13(8)20-14(10)17/h4-7,12,15-16H,1-3H3/t7-,12-/m1/s1.
What are the key properties of 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one?
3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one has a molecular weight of 280.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one is sourced from PubChem (CID 162998450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).