(3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C12H22O12 — CID 87928323

IUPAC(3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C1C(O)[C@@H](O)C(O)[C@H](O)[C@H]1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H10O6.C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,7-11H;1,3-6,8-12H,2H2/t1?,2-,3-,4+,5?;3-,4+,5+,6+/m00/s1
InChIKeyVKGVOEZUAVNLAP-XRWRWMDMSA-N
MW358.30 g/mol
LogP-7.01
Rot. Bonds5

About (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

(3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 87928323) has the molecular formula C12H22O12 and a molecular weight of 358.30 g/mol. Its IUPAC name is (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name(3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID87928323
Molecular FormulaC12H22O12
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name(3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C1C(O)[C@@H](O)C(O)[C@H](O)[C@H]1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H10O6.C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,7-11H;1,3-6,8-12H,2H2/t1?,2-,3-,4+,5?;3-,4+,5+,6+/m00/s1
InChIKeyVKGVOEZUAVNLAP-XRWRWMDMSA-N
XLogP-7.01
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.30
LogP ≤ 5-7.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 87928323) is (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is O=C1C(O)[C@@H](O)C(O)[C@H](O)[C@H]1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is VKGVOEZUAVNLAP-XRWRWMDMSA-N. The full InChI is InChI=1S/C6H10O6.C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,7-11H;1,3-6,8-12H,2H2/t1?,2-,3-,4+,5?;3-,4+,5+,6+/m00/s1.
What are the key properties of (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
(3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 358.30 g/mol, XLogP of -7.01, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 87928323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).