CID 131879322

C6H10NaO7 — CID 131879322

IUPAC—
SMILESO=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Na]
InChIInChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);/t2-,3+,4-;/m0./s1
InChIKeyWGHORRXMHFGCFO-RROVWVHZSA-N
MW217.13 g/mol
LogP-3.67
Rot. Bonds5

About CID 131879322

CID 131879322 (PubChem CID 131879322) has the molecular formula C6H10NaO7 and a molecular weight of 217.13 g/mol.

Molecular Properties

Compound NameCID 131879322
PubChem CID131879322
Molecular FormulaC6H10NaO7
Molecular Weight217.13 g/mol
Exact Mass217.03
IUPAC Name—
SMILESO=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Na]
InChIInChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);/t2-,3+,4-;/m0./s1
InChIKeyWGHORRXMHFGCFO-RROVWVHZSA-N
XLogP-3.67
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 5-3.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
CID 160852759
(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid
CID 87684967
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 90794212
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384

Frequently Asked Questions

What is the IUPAC name of CID 131879322?
The IUPAC name of CID 131879322 (CID 131879322) is not available.
What is the SMILES notation for CID 131879322?
The canonical SMILES for CID 131879322 is O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Na].
What is the InChIKey of CID 131879322?
The InChIKey is WGHORRXMHFGCFO-RROVWVHZSA-N. The full InChI is InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);/t2-,3+,4-;/m0./s1.
What are the key properties of CID 131879322?
CID 131879322 has a molecular weight of 217.13 g/mol, XLogP of -3.67, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131879322 is sourced from PubChem (CID 131879322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).