(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione

C11H20O7S — CID 141355025

IUPAC(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione
SMILESCC(C)SCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O7S/c1-5(2)19-4-7(14)9(16)11(18)10(17)8(15)6(13)3-12/h5-6,8,10-13,15,17-18H,3-4H2,1-2H3/t6-,8+,10+,11+/m1/s1
InChIKeyYIUVHEYCPWLXPQ-PFSJRZQVSA-N
MW296.34 g/mol
LogP-2.30
Rot. Bonds9

About (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione

(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione (PubChem CID 141355025) has the molecular formula C11H20O7S and a molecular weight of 296.34 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione
PubChem CID141355025
Molecular FormulaC11H20O7S
Molecular Weight296.34 g/mol
Exact Mass296.09
IUPAC Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione
SMILESCC(C)SCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O7S/c1-5(2)19-4-7(14)9(16)11(18)10(17)8(15)6(13)3-12/h5-6,8,10-13,15,17-18H,3-4H2,1-2H3/t6-,8+,10+,11+/m1/s1
InChIKeyYIUVHEYCPWLXPQ-PFSJRZQVSA-N
XLogP-2.30
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione with MolForge

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Related Compounds

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CID 11587389
Octanoylglucose
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CID 53787289
Heptyl mannose
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Nonylglucose
CID 129671815
Acetylsorbit
CID 129712223
Hexyl-galactose
CID 129714021
Acetyl-mannitol
CID 129717943
(4S,5R,6R)-2,4,5,6,7-pentahydroxy-1-methylsulfinylheptan-3-one
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(2R,3S)-1,2,3,6-tetrahydroxy-7-sulfanyloctane-4,5-dione
CID 124029067
1-Desoxy-L-glycero-D-altro-Oct-2-ulose
CID 129643914
Mercaptobutyl glucos
CID 129823626

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione?
The IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione (CID 141355025) is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione.
What is the SMILES notation for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione?
The canonical SMILES for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione is CC(C)SCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione?
The InChIKey is YIUVHEYCPWLXPQ-PFSJRZQVSA-N. The full InChI is InChI=1S/C11H20O7S/c1-5(2)19-4-7(14)9(16)11(18)10(17)8(15)6(13)3-12/h5-6,8,10-13,15,17-18H,3-4H2,1-2H3/t6-,8+,10+,11+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione?
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione has a molecular weight of 296.34 g/mol, XLogP of -2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-1-propan-2-ylsulfanyloctane-2,3-dione is sourced from PubChem (CID 141355025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).