(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane

C13H18O4 — CID 90988850

IUPAC(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
SMILESCC.O=C1c2ccccc2O[C@H](CO)[C@H]1CO
InChIInChI=1S/C11H12O4.C2H6/c12-5-8-10(6-13)15-9-4-2-1-3-7(9)11(8)14;1-2/h1-4,8,10,12-13H,5-6H2;1-2H3/t8-,10-;/m1./s1
InChIKeyJPXAOBPNKPOWFL-GHXDPTCOSA-N
MW238.28 g/mol
LogP1.26
Rot. Bonds2

About (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane

(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane (PubChem CID 90988850) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane.

Molecular Properties

Compound Name(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
PubChem CID90988850
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
SMILESCC.O=C1c2ccccc2O[C@H](CO)[C@H]1CO
InChIInChI=1S/C11H12O4.C2H6/c12-5-8-10(6-13)15-9-4-2-1-3-7(9)11(8)14;1-2/h1-4,8,10,12-13H,5-6H2;1-2H3/t8-,10-;/m1./s1
InChIKeyJPXAOBPNKPOWFL-GHXDPTCOSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465793
2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine
CID 70574721
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one
CID 54751879
2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one
CID 56926244
methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate
CID 23465660
3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14713900
2-(2-methoxyethyl)-1-benzofuran-3-one
CID 155166560
(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
CID 15266075
3-(2-hydroxyacetyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 174476724
2-[(3-oxo-1-benzofuran-2-yl)amino]acetic acid
CID 162972312
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane?
The IUPAC name of (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane (CID 90988850) is (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane.
What is the SMILES notation for (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane?
The canonical SMILES for (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane is CC.O=C1c2ccccc2O[C@H](CO)[C@H]1CO.
What is the InChIKey of (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane?
The InChIKey is JPXAOBPNKPOWFL-GHXDPTCOSA-N. The full InChI is InChI=1S/C11H12O4.C2H6/c12-5-8-10(6-13)15-9-4-2-1-3-7(9)11(8)14;1-2/h1-4,8,10,12-13H,5-6H2;1-2H3/t8-,10-;/m1./s1.
What are the key properties of (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane?
(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane has a molecular weight of 238.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane is sourced from PubChem (CID 90988850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).