(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one

C9H17NO4 — CID 135040119

IUPAC(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one
SMILESCN(C)C1C(O)[C@H](O)C(=O)OC1(C)C
InChIInChI=1S/C9H17NO4/c1-9(2)7(10(3)4)5(11)6(12)8(13)14-9/h5-7,11-12H,1-4H3/t5?,6-,7?/m0/s1
InChIKeyZPMSSJXTJSUSMO-HUDPQJTASA-N
MW203.24 g/mol
LogP-1.03
Rot. Bonds1

About (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one

(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one (PubChem CID 135040119) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one.

Molecular Properties

Compound Name(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one
PubChem CID135040119
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one
SMILESCN(C)C1C(O)[C@H](O)C(=O)OC1(C)C
InChIInChI=1S/C9H17NO4/c1-9(2)7(10(3)4)5(11)6(12)8(13)14-9/h5-7,11-12H,1-4H3/t5?,6-,7?/m0/s1
InChIKeyZPMSSJXTJSUSMO-HUDPQJTASA-N
XLogP-1.03
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
CID 156761670
4-hydroxy-3,5,6,6-tetramethyloxan-2-one
CID 130150783
3-hydroxy-5,5-dimethyl-4-phenyloxolan-2-one
CID 18436228
(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
CID 175694437
(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
CID 2314551
2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
CID 82187158
(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-one
CID 90338107
(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 23270776
(5S)-3,4,5,6-tetrahydroxyoxan-2-one
CID 135075644
(3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-one
CID 131122985
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 66919881

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one?
The IUPAC name of (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one (CID 135040119) is (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one.
What is the SMILES notation for (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one?
The canonical SMILES for (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one is CN(C)C1C(O)[C@H](O)C(=O)OC1(C)C.
What is the InChIKey of (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one?
The InChIKey is ZPMSSJXTJSUSMO-HUDPQJTASA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2)7(10(3)4)5(11)6(12)8(13)14-9/h5-7,11-12H,1-4H3/t5?,6-,7?/m0/s1.
What are the key properties of (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one?
(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one has a molecular weight of 203.24 g/mol, XLogP of -1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one is sourced from PubChem (CID 135040119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).