(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al

C6H12O6 — CID 165412528

IUPAC(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=[18O]
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1/i7+2
InChIKeyGZCGUPFRVQAUEE-PDWQNIEOSA-N
MW182.16 g/mol
LogP-3.38
Rot. Bonds5

About (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al (PubChem CID 165412528) has the molecular formula C6H12O6 and a molecular weight of 182.16 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al
PubChem CID165412528
Molecular FormulaC6H12O6
Molecular Weight182.16 g/mol
Exact Mass182.07
IUPAC Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=[18O]
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1/i7+2
InChIKeyGZCGUPFRVQAUEE-PDWQNIEOSA-N
XLogP-3.38
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(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,3S,4R,5S)-hept-6-ene-1,2,3,4,5-pentol
CID 154708941
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanetellural
CID 141136344
(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,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al?
The IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al (CID 165412528) is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=[18O].
What is the InChIKey of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al?
The InChIKey is GZCGUPFRVQAUEE-PDWQNIEOSA-N. The full InChI is InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1/i7+2.
What are the key properties of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al?
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al has a molecular weight of 182.16 g/mol, XLogP of -3.38, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexan(18O)al is sourced from PubChem (CID 165412528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).