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

C12H22O9 — CID 163027238

IUPAC(3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
SMILESC[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CC=O
InChIInChI=1S/C12H22O9/c1-5(15)11(6(16)2-3-13)21-12-10(19)9(18)8(17)7(4-14)20-12/h3,5-12,14-19H,2,4H2,1H3/t5-,6+,7-,8-,9+,10-,11+,12+/m1/s1
InChIKeyWTYMEKOAVKHRJF-DRELSCCUSA-N
MW310.30 g/mol
LogP-3.50
Rot. Bonds7

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

(3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal (PubChem CID 163027238) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal.

Molecular Properties

Compound Name(3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
PubChem CID163027238
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Name(3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
SMILESC[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CC=O
InChIInChI=1S/C12H22O9/c1-5(15)11(6(16)2-3-13)21-12-10(19)9(18)8(17)7(4-14)20-12/h3,5-12,14-19H,2,4H2,1H3/t5-,6+,7-,8-,9+,10-,11+,12+/m1/s1
InChIKeyWTYMEKOAVKHRJF-DRELSCCUSA-N
XLogP-3.50
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.30
LogP ≤ 5-3.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The IUPAC name of (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal (CID 163027238) is (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal.
What is the SMILES notation for (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The canonical SMILES for (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal is C[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CC=O.
What is the InChIKey of (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The InChIKey is WTYMEKOAVKHRJF-DRELSCCUSA-N. The full InChI is InChI=1S/C12H22O9/c1-5(15)11(6(16)2-3-13)21-12-10(19)9(18)8(17)7(4-14)20-12/h3,5-12,14-19H,2,4H2,1H3/t5-,6+,7-,8-,9+,10-,11+,12+/m1/s1.
What are the key properties of (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
(3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal has a molecular weight of 310.30 g/mol, XLogP of -3.50, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal is sourced from PubChem (CID 163027238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).