(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane

C9H16O8 — CID 159269076

IUPAC(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
SMILESC.CC(=O)O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C8H12O8.CH4/c1-2(9)15-8-5(12)3(10)4(11)6(16-8)7(13)14;/h3-6,8,10-12H,1H3,(H,13,14);1H4/t3-,4-,5?,6?,8+;/m0./s1
InChIKeyKXMAQOYXVGRWPM-GLYCGMQVSA-N
MW252.22 g/mol
LogP-1.92
Rot. Bonds2

About (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane

(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane (PubChem CID 159269076) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane.

Molecular Properties

Compound Name(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
PubChem CID159269076
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
SMILESC.CC(=O)O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C8H12O8.CH4/c1-2(9)15-8-5(12)3(10)4(11)6(16-8)7(13)14;/h3-6,8,10-12H,1H3,(H,13,14);1H4/t3-,4-,5?,6?,8+;/m0./s1
InChIKeyKXMAQOYXVGRWPM-GLYCGMQVSA-N
XLogP-1.92
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6R)-4-acetyloxy-2-carboxy-5,6-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162997897
(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 91193706
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
CID 123435417
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?
The IUPAC name of (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane (CID 159269076) is (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane.
What is the SMILES notation for (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?
The canonical SMILES for (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane is C.CC(=O)O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?
The InChIKey is KXMAQOYXVGRWPM-GLYCGMQVSA-N. The full InChI is InChI=1S/C8H12O8.CH4/c1-2(9)15-8-5(12)3(10)4(11)6(16-8)7(13)14;/h3-6,8,10-12H,1H3,(H,13,14);1H4/t3-,4-,5?,6?,8+;/m0./s1.
What are the key properties of (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane?
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane has a molecular weight of 252.22 g/mol, XLogP of -1.92, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane is sourced from PubChem (CID 159269076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).