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

C12H22O11 — CID 59762884

IUPAC(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESO=C(O)C[C@@H](O)[C@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c13-2-5(16)11(4(15)1-7(17)18)23-12-10(21)9(20)8(19)6(3-14)22-12/h4-6,8-16,19-21H,1-3H2,(H,17,18)/t4-,5-,6-,8+,9+,10-,11+,12?/m1/s1
InChIKeyNQLGXIDCECQSQJ-XYFGCVBFSA-N
MW342.30 g/mol
LogP-4.64
Rot. Bonds8

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

(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (PubChem CID 59762884) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
PubChem CID59762884
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESO=C(O)C[C@@H](O)[C@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c13-2-5(16)11(4(15)1-7(17)18)23-12-10(21)9(20)8(19)6(3-14)22-12/h4-6,8-16,19-21H,1-3H2,(H,17,18)/t4-,5-,6-,8+,9+,10-,11+,12?/m1/s1
InChIKeyNQLGXIDCECQSQJ-XYFGCVBFSA-N
XLogP-4.64
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 5-4.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(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
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S)-1,4,5-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]oxyoxane-3,4,5-triol
CID 91844993
(3R,4S,5R)-3,5,6-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 21155520
(3S,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 3037557
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
CID 3081214

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The IUPAC name of (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CID 59762884) is (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.
What is the SMILES notation for (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The canonical SMILES for (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is O=C(O)C[C@@H](O)[C@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The InChIKey is NQLGXIDCECQSQJ-XYFGCVBFSA-N. The full InChI is InChI=1S/C12H22O11/c13-2-5(16)11(4(15)1-7(17)18)23-12-10(21)9(20)8(19)6(3-14)22-12/h4-6,8-16,19-21H,1-3H2,(H,17,18)/t4-,5-,6-,8+,9+,10-,11+,12?/m1/s1.
What are the key properties of (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid has a molecular weight of 342.30 g/mol, XLogP of -4.64, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 59762884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).