methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

C7H12O7 — CID 54006573

IUPACmethyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESCOC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4-,5+/m0/s1
InChIKeyKPHIBLNUVRGOGU-VAYJURFESA-N
MW208.17 g/mol
LogP-3.20
Rot. Bonds5

About methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate (PubChem CID 54006573) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
PubChem CID54006573
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Namemethyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESCOC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4-,5+/m0/s1
InChIKeyKPHIBLNUVRGOGU-VAYJURFESA-N
XLogP-3.20
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 90794212
butyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11161018
butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11054052
3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
methyl (3S)-3,4-dihydroxy-2-oxobutanoate
CID 54573804
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
CID 131879322
CID 131879322
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 141458854

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The IUPAC name of methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate (CID 54006573) is methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate.
What is the SMILES notation for methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The canonical SMILES for methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate is COC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The InChIKey is KPHIBLNUVRGOGU-VAYJURFESA-N. The full InChI is InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4-,5+/m0/s1.
What are the key properties of methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate has a molecular weight of 208.17 g/mol, XLogP of -3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate is sourced from PubChem (CID 54006573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).