6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one

C15H16O5 — CID 163036838

IUPAC6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@H]1O[C@@H]1C(C)(C)O
InChIInChI=1S/C15H16O5/c1-15(2,17)14-13(20-14)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,13-14,17H,1-3H3/t13-,14+/m1/s1
InChIKeyAOSJNVGGFDRBDQ-KGLIPLIRSA-N
MW276.29 g/mol
LogP2.01
Rot. Bonds3

About 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one

6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one (PubChem CID 163036838) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
PubChem CID163036838
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@H]1O[C@@H]1C(C)(C)O
InChIInChI=1S/C15H16O5/c1-15(2,17)14-13(20-14)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,13-14,17H,1-3H3/t13-,14+/m1/s1
InChIKeyAOSJNVGGFDRBDQ-KGLIPLIRSA-N
XLogP2.01
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one
CID 12073785
6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
CID 24851471
6-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-7-methoxychromen-2-one
CID 14100974
6,7-dimethoxychromen-2-one
CID 159563577
7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
CID 163005963
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
CID 26176668
6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
CID 162970298
(2R,3S)-2-(2-hydroxypropan-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 163063758
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
CID 101119214

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one?
The IUPAC name of 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one (CID 163036838) is 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one?
The canonical SMILES for 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one is COc1cc2oc(=O)ccc2cc1[C@H]1O[C@@H]1C(C)(C)O.
What is the InChIKey of 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one?
The InChIKey is AOSJNVGGFDRBDQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H16O5/c1-15(2,17)14-13(20-14)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,13-14,17H,1-3H3/t13-,14+/m1/s1.
What are the key properties of 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one?
6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one has a molecular weight of 276.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 163036838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).