(2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H24O14 — CID 162896865

IUPAC(2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O14/c15-1-3(17)5(18)7(20)8(21)6(19)4(2-16)27-14-11(24)9(22)10(23)12(28-14)13(25)26/h1,3-12,14,16-24H,2H2,(H,25,26)/t3-,4-,5+,6+,7+,8+,9-,10+,11+,12-,14-/m0/s1
InChIKeySVOJCMBCUXIIPI-LIBMMSEPSA-N
MW416.33 g/mol
LogP-6.74
Rot. Bonds10

About (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162896865) has the molecular formula C14H24O14 and a molecular weight of 416.33 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162896865
Molecular FormulaC14H24O14
Molecular Weight416.33 g/mol
Exact Mass416.12
IUPAC Name(2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O14/c15-1-3(17)5(18)7(20)8(21)6(19)4(2-16)27-14-11(24)9(22)10(23)12(28-14)13(25)26/h1,3-12,14,16-24H,2H2,(H,25,26)/t3-,4-,5+,6+,7+,8+,9-,10+,11+,12-,14-/m0/s1
InChIKeySVOJCMBCUXIIPI-LIBMMSEPSA-N
XLogP-6.74
TPSA254.90 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500416.33
LogP ≤ 5-6.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162896865) is (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SVOJCMBCUXIIPI-LIBMMSEPSA-N. The full InChI is InChI=1S/C14H24O14/c15-1-3(17)5(18)7(20)8(21)6(19)4(2-16)27-14-11(24)9(22)10(23)12(28-14)13(25)26/h1,3-12,14,16-24H,2H2,(H,25,26)/t3-,4-,5+,6+,7+,8+,9-,10+,11+,12-,14-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 416.33 g/mol, XLogP of -6.74, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[(2S,3S,4S,5S,6S,7R)-1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162896865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).