ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate

C9H14O7 — CID 145468278

IUPACethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate
SMILESCC.COC(=O)C(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C7H8O7.C2H6/c1-13-6(11)4(10)5-2(8)3(9)7(12)14-5;1-2/h4-5,8-10H,1H3;1-2H3
InChIKeyBPNGWBGJCDPXGQ-UHFFFAOYSA-N
MW234.20 g/mol
LogP-0.20
Rot. Bonds2

About ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate

ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate (PubChem CID 145468278) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate
PubChem CID145468278
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Nameethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate
SMILESCC.COC(=O)C(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C7H8O7.C2H6/c1-13-6(11)4(10)5-2(8)3(9)7(12)14-5;1-2/h4-5,8-10H,1H3;1-2H3
InChIKeyBPNGWBGJCDPXGQ-UHFFFAOYSA-N
XLogP-0.20
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

L-Ascorbic Acid
CID 54670067
Sodium Ascorbate
CID 23667548
Erythorbic Acid
CID 54675810
Calcium Ascorbate
CID 54740489
Sodium Erythorbate
CID 23683938
D-erythro-hex-2-enonic acid, gamma-lactone
CID 54676860
Ascorbate
CID 54679076
Ferrous Ascorbate
CID 86763295
Magnesium Ascorbate
CID 54682511
Manganese ascorbate
CID 90479050
Zinc Ascorbate
CID 91667835
D-Ascorbic acid
CID 54690394

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate?
The IUPAC name of ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate (CID 145468278) is ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate.
What is the SMILES notation for ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate?
The canonical SMILES for ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate is CC.COC(=O)C(O)C1OC(=O)C(O)=C1O.
What is the InChIKey of ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate?
The InChIKey is BPNGWBGJCDPXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O7.C2H6/c1-13-6(11)4(10)5-2(8)3(9)7(12)14-5;1-2/h4-5,8-10H,1H3;1-2H3.
What are the key properties of ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate?
ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate has a molecular weight of 234.20 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 145468278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).