(5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione

C14H24O8 — CID 18660040

IUPAC(5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione
SMILESCC(C)C(=O)C(=O)[C@]([C@H]([C@@H]([C@@H](CO)O)O)O)(C(=O)C(C)C)O
InChIInChI=1S/C14H24O8/c1-6(2)9(17)12(20)14(22,11(19)7(3)4)13(21)10(18)8(16)5-15/h6-8,10,13,15-16,18,21-22H,5H2,1-4H3/t8-,10-,13+,14+/m1/s1
InChIKeySOFLBXRXBDRHOR-PGOKHVGTSA-N
MW320.34 g/mol
LogP-1.70
Rot. Bonds9

About (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione

(5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione (PubChem CID 18660040) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione.

Molecular Properties

Compound Name(5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione
PubChem CID18660040
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name(5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione
SMILESCC(C)C(=O)C(=O)[C@]([C@H]([C@@H]([C@@H](CO)O)O)O)(C(=O)C(C)C)O
InChIInChI=1S/C14H24O8/c1-6(2)9(17)12(20)14(22,11(19)7(3)4)13(21)10(18)8(16)5-15/h6-8,10,13,15-16,18,21-22H,5H2,1-4H3/t8-,10-,13+,14+/m1/s1
InChIKeySOFLBXRXBDRHOR-PGOKHVGTSA-N
XLogP-1.70
TPSA152.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity431

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
The IUPAC name of (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione (CID 18660040) is (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione.
What is the SMILES notation for (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
The canonical SMILES for (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione is CC(C)C(=O)C(=O)[C@]([C@H]([C@@H]([C@@H](CO)O)O)O)(C(=O)C(C)C)O.
What is the InChIKey of (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
The InChIKey is SOFLBXRXBDRHOR-PGOKHVGTSA-N. The full InChI is InChI=1S/C14H24O8/c1-6(2)9(17)12(20)14(22,11(19)7(3)4)13(21)10(18)8(16)5-15/h6-8,10,13,15-16,18,21-22H,5H2,1-4H3/t8-,10-,13+,14+/m1/s1.
What are the key properties of (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
(5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione has a molecular weight of 320.34 g/mol, XLogP of -1.70, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione is sourced from PubChem (CID 18660040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).