4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one

C12H20O8 — CID 14701560

IUPAC4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
SMILESCC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3
InChIKeyBFCZPWYLRHFBNO-UHFFFAOYSA-N
MW292.28 g/mol
LogP-2.25
Rot. Bonds3

About 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one

4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one (PubChem CID 14701560) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
PubChem CID14701560
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
SMILESCC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3
InChIKeyBFCZPWYLRHFBNO-UHFFFAOYSA-N
XLogP-2.25
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R,6R)-6-(1,3-dihydroxypropan-2-yloxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 16099780
NCGC00385146-01_C32H54O15_1,3,4,6-Tetrakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D-glucopyranoside
CID 60208843
Pantoyl lactone glucoside
CID 57509446
Atractysucrose IIIa
CID 10439536
4-(2-Methylbutanoyl)sucrose
CID 122706131
1-(3-Methylbutanoyl)-6-apiosylglucose
CID 74029760
(S)-Morelid
CID 11673776
I(2)-D-Glucopyranose, 6-O-D-apio-I(2)-D-furanosyl-, 1-(3-methylbutanoate)
CID 101192856
(S)-Malic acid-1-O-beta-D-glucopyranoside
CID 135134727
[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate
CID 162879876
(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
CID 162945073
(3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one
CID 162989930

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
The IUPAC name of 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one (CID 14701560) is 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
The canonical SMILES for 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one is CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
The InChIKey is BFCZPWYLRHFBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one has a molecular weight of 292.28 g/mol, XLogP of -2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one is sourced from PubChem (CID 14701560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).