(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid

C13H24O11 — CID 71084539

IUPAC(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid
SMILESO=C(O)C(O)[C@@H](O)[C@H](CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C13H24O11/c14-2-5(16)4(8(17)12(21)13(22)23)1-6-9(18)11(20)10(19)7(3-15)24-6/h4-12,14-21H,1-3H2,(H,22,23)/t4-,5-,6?,7-,8+,9+,10+,11-,12?/m1/s1
InChIKeyKXADZPFZIWTZNP-CVBGDYNPSA-N
MW356.32 g/mol
LogP-5.01
Rot. Bonds8

About (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid

(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid (PubChem CID 71084539) has the molecular formula C13H24O11 and a molecular weight of 356.32 g/mol. Its IUPAC name is (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid
PubChem CID71084539
Molecular FormulaC13H24O11
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid
SMILESO=C(O)C(O)[C@@H](O)[C@H](CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C13H24O11/c14-2-5(16)4(8(17)12(21)13(22)23)1-6-9(18)11(20)10(19)7(3-15)24-6/h4-12,14-21H,1-3H2,(H,22,23)/t4-,5-,6?,7-,8+,9+,10+,11-,12?/m1/s1
InChIKeyKXADZPFZIWTZNP-CVBGDYNPSA-N
XLogP-5.01
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 5-5.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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Related Compounds

2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
(2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 141243022
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 70270897
(3S,4R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 54118793
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc
CID 174788251
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxypropyl)oxane-3,4,5-triol
CID 25109604
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid?
The IUPAC name of (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid (CID 71084539) is (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid.
What is the SMILES notation for (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid?
The canonical SMILES for (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid is O=C(O)C(O)[C@@H](O)[C@H](CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid?
The InChIKey is KXADZPFZIWTZNP-CVBGDYNPSA-N. The full InChI is InChI=1S/C13H24O11/c14-2-5(16)4(8(17)12(21)13(22)23)1-6-9(18)11(20)10(19)7(3-15)24-6/h4-12,14-21H,1-3H2,(H,22,23)/t4-,5-,6?,7-,8+,9+,10+,11-,12?/m1/s1.
What are the key properties of (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid?
(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid has a molecular weight of 356.32 g/mol, XLogP of -5.01, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid is sourced from PubChem (CID 71084539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).