(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate

C8H17O12P — CID 57055187

IUPAC(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
SMILESO=C(C(O)OP(=O)(O)O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17O12P/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)20-21(17,18)19/h2-6,8-14,16H,1H2,(H2,17,18,19)
InChIKeyCARRHDBOOKJWKK-UHFFFAOYSA-N
MW336.19 g/mol
LogP-5.22
Rot. Bonds9

About (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate

(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate (PubChem CID 57055187) has the molecular formula C8H17O12P and a molecular weight of 336.19 g/mol. Its IUPAC name is (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
PubChem CID57055187
Molecular FormulaC8H17O12P
Molecular Weight336.19 g/mol
Exact Mass336.05
IUPAC Name(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
SMILESO=C(C(O)OP(=O)(O)O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H17O12P/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)20-21(17,18)19/h2-6,8-14,16H,1H2,(H2,17,18,19)
InChIKeyCARRHDBOOKJWKK-UHFFFAOYSA-N
XLogP-5.22
TPSA225.44 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.19
LogP ≤ 5-5.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87521416
[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87961850
[(3S,4S,5S)-6-azido-1,3,4,5,6-pentahydroxy-2-oxohexyl] dihydrogen phosphate
CID 123610918
(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
CID 54524447
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
dipotassium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid
CID 173294441
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one
CID 141107730

Frequently Asked Questions

What is the IUPAC name of (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate?
The IUPAC name of (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate (CID 57055187) is (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate.
What is the SMILES notation for (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate?
The canonical SMILES for (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate is O=C(C(O)OP(=O)(O)O)C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate?
The InChIKey is CARRHDBOOKJWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O12P/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)20-21(17,18)19/h2-6,8-14,16H,1H2,(H2,17,18,19).
What are the key properties of (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate?
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate has a molecular weight of 336.19 g/mol, XLogP of -5.22, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate is sourced from PubChem (CID 57055187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).