(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C12H18O13 — CID 134248802

IUPAC(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C1O[C@H](C(O)CO)C(O)=C1O.O=CC(O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C6H10O7.C6H8O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-11H,(H,12,13);2,5,7-10H,1H2/t;2?,5-/m.1/s1
InChIKeyYDKJQSLVVRLUAD-NQSOLIBNSA-N
MW370.26 g/mol
LogP-4.69
Rot. Bonds7

About (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 134248802) has the molecular formula C12H18O13 and a molecular weight of 370.26 g/mol. Its IUPAC name is (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID134248802
Molecular FormulaC12H18O13
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C1O[C@H](C(O)CO)C(O)=C1O.O=CC(O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C6H10O7.C6H8O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-11H,(H,12,13);2,5,7-10H,1H2/t;2?,5-/m.1/s1
InChIKeyYDKJQSLVVRLUAD-NQSOLIBNSA-N
XLogP-4.69
TPSA242.51 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.26
LogP ≤ 5-4.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 134248802) is (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=C1O[C@H](C(O)CO)C(O)=C1O.O=CC(O)C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is YDKJQSLVVRLUAD-NQSOLIBNSA-N. The full InChI is InChI=1S/C6H10O7.C6H8O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-11H,(H,12,13);2,5,7-10H,1H2/t;2?,5-/m.1/s1.
What are the key properties of (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 370.26 g/mol, XLogP of -4.69, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 134248802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).