(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid

C14H24O13 — CID 163069055

IUPAC(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C=O
InChIInChI=1S/C14H24O13/c1-3(16)5(18)6(19)8(21)11(4(17)2-15)26-14-10(23)7(20)9(22)12(27-14)13(24)25/h2-12,14,16-23H,1H3,(H,24,25)/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+,14+/m1/s1
InChIKeyBJVOBVLCAZQGHB-ADZAZPRFSA-N
MW400.33 g/mol
LogP-5.71
Rot. Bonds9

About (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 163069055) has the molecular formula C14H24O13 and a molecular weight of 400.33 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid
PubChem CID163069055
Molecular FormulaC14H24O13
Molecular Weight400.33 g/mol
Exact Mass400.12
IUPAC Name(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C=O
InChIInChI=1S/C14H24O13/c1-3(16)5(18)6(19)8(21)11(4(17)2-15)26-14-10(23)7(20)9(22)12(27-14)13(24)25/h2-12,14,16-23H,1H3,(H,24,25)/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+,14+/m1/s1
InChIKeyBJVOBVLCAZQGHB-ADZAZPRFSA-N
XLogP-5.71
TPSA234.67 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500400.33
LogP ≤ 5-5.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid (CID 163069055) is (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid is C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C=O.
What is the InChIKey of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid?
The InChIKey is BJVOBVLCAZQGHB-ADZAZPRFSA-N. The full InChI is InChI=1S/C14H24O13/c1-3(16)5(18)6(19)8(21)11(4(17)2-15)26-14-10(23)7(20)9(22)12(27-14)13(24)25/h2-12,14,16-23H,1H3,(H,24,25)/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+,14+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 400.33 g/mol, XLogP of -5.71, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163069055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).