(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C12H26O12 — CID 86597567

IUPAC(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H14O6.C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2;1,3-6,8-12H,2H2/t3-,4-,5-,6-;3-,4+,5+,6+/m10/s1
InChIKeyLTSFKYMMVSEWPP-BVFKYQGHSA-N
MW362.33 g/mol
LogP-6.96
Rot. Bonds10

About (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 86597567) has the molecular formula C12H26O12 and a molecular weight of 362.33 g/mol. Its IUPAC name is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID86597567
Molecular FormulaC12H26O12
Molecular Weight362.33 g/mol
Exact Mass362.14
IUPAC Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H14O6.C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2;1,3-6,8-12H,2H2/t3-,4-,5-,6-;3-,4+,5+,6+/m10/s1
InChIKeyLTSFKYMMVSEWPP-BVFKYQGHSA-N
XLogP-6.96
TPSA239.60 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500362.33
LogP ≤ 5-6.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal with MolForge

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669
CID 89396739
CID 89396739

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 86597567) is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is LTSFKYMMVSEWPP-BVFKYQGHSA-N. The full InChI is InChI=1S/C6H14O6.C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2;1,3-6,8-12H,2H2/t3-,4-,5-,6-;3-,4+,5+,6+/m10/s1.
What are the key properties of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 362.33 g/mol, XLogP of -6.96, 10 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 86597567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).