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

C12H22O11 — CID 135370624

IUPAC3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
SMILESO=CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4?,5?,6-,7?,8?,9-,10+,11-,12+/m1/s1
InChIKeyPZDOWFGHCNHPQD-LRXWFIBOSA-N
MW342.30 g/mol
LogP-5.55
Rot. Bonds8

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

3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal (PubChem CID 135370624) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
PubChem CID135370624
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
SMILESO=CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4?,5?,6-,7?,8?,9-,10+,11-,12+/m1/s1
InChIKeyPZDOWFGHCNHPQD-LRXWFIBOSA-N
XLogP-5.55
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-5.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-3,4,5-trihydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 87346003
(2R,3R,4R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxypentanal
CID 87104355
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 121434252
(2R,3S,4R,5R)-3,4,5-trihydroxy-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
CID 121434423
(2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
CID 53477865
(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 165358386
2,4,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 4186181
(2R,3S,4R)-2,4,5-trihydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 172864276
(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
(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
(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 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The IUPAC name of 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal (CID 135370624) is 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The canonical SMILES for 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal is O=CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The InChIKey is PZDOWFGHCNHPQD-LRXWFIBOSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4?,5?,6-,7?,8?,9-,10+,11-,12+/m1/s1.
What are the key properties of 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal has a molecular weight of 342.30 g/mol, XLogP of -5.55, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal is sourced from PubChem (CID 135370624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).