(5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione

C14H24O8 — CID 134822272

IUPAC(5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione
SMILES[2H]CC(C)C(=O)C(=O)[C@@](O)(C(=O)C(C)C[2H])[C@@H](O)[C@H](O)[C@H](O)CO
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/i1D,3D/t6?,7?,8-,10-,13+,14+
InChIKeySOFLBXRXBDRHOR-YQZBXWBUSA-N
MW322.35 g/mol
LogP-2.19
Rot. Bonds11

About (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione

(5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione (PubChem CID 134822272) has the molecular formula C14H24O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione.

Molecular Properties

Compound Name(5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione
PubChem CID134822272
Molecular FormulaC14H24O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name(5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione
SMILES[2H]CC(C)C(=O)C(=O)[C@@](O)(C(=O)C(C)C[2H])[C@@H](O)[C@H](O)[C@H](O)CO
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/i1D,3D/t6?,7?,8-,10-,13+,14+
InChIKeySOFLBXRXBDRHOR-YQZBXWBUSA-N
XLogP-2.19
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-2.19
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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Related Compounds

(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid
CID 177377807
Xylarioic acid B
CID 46832764
2,3,4,6-Tetraacetyl-D-glucose
CID 18655961
Di(lactoyl)lactic acid
CID 18760901
Stearoyl lactoyl lactic acid
CID 21087817
(3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione
CID 22878497
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptanal
CID 53776136
2,3,4,6-Tetramethylgalaktose
CID 53776137
2,3,6-Trimethylglucose
CID 54055102
(2S)-2,3-dihydroxy-1-[(1R,2R)-1,2,3-trihydroxy-4-methylcyclobutyl]propan-1-one
CID 54149144
(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
CID 54265525
Tetraacetyl-xylose
CID 54311436

Frequently Asked Questions

What is the IUPAC name of (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
The IUPAC name of (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione (CID 134822272) is (5S)-1,8-dideuterio-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)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
The canonical SMILES for (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione is [2H]CC(C)C(=O)C(=O)[C@@](O)(C(=O)C(C)C[2H])[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
The InChIKey is SOFLBXRXBDRHOR-YQZBXWBUSA-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/i1D,3D/t6?,7?,8-,10-,13+,14+.
What are the key properties of (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione?
(5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione has a molecular weight of 322.35 g/mol, XLogP of -2.19, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,8-dideuterio-5-hydroxy-2,7-dimethyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]octane-3,4,6-trione is sourced from PubChem (CID 134822272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).