(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate

C6H14O7 — CID 22814120

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate
SMILESO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.H2O/c7-1-3(9)5(11)6(12)4(10)2-8;/h1,3-6,8-12H,2H2;1H2/t3-,4+,5+,6+;/m0./s1
InChIKeySPFMQWBKVUQXJV-BTVCFUMJSA-N
MW198.17 g/mol
LogP-4.20
Rot. Bonds5

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate (PubChem CID 22814120) has the molecular formula C6H14O7 and a molecular weight of 198.17 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate
PubChem CID22814120
Molecular FormulaC6H14O7
Molecular Weight198.17 g/mol
Exact Mass198.07
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate
SMILESO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.H2O/c7-1-3(9)5(11)6(12)4(10)2-8;/h1,3-6,8-12H,2H2;1H2/t3-,4+,5+,6+;/m0./s1
InChIKeySPFMQWBKVUQXJV-BTVCFUMJSA-N
XLogP-4.20
TPSA149.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-4.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate (CID 22814120) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate is O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate?
The InChIKey is SPFMQWBKVUQXJV-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.H2O/c7-1-3(9)5(11)6(12)4(10)2-8;/h1,3-6,8-12H,2H2;1H2/t3-,4+,5+,6+;/m0./s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate has a molecular weight of 198.17 g/mol, XLogP of -4.20, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrate is sourced from PubChem (CID 22814120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).