(3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one

C12H20O8 — CID 162989930

IUPAC(3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one
SMILESCC1(C)COC(=O)[C@@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O8/c1-12(2)4-19-11(17)9(12)18-3-5-6(13)7(14)8(15)10(16)20-5/h5-10,13-16H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-/m1/s1
InChIKeyGDSQVKRZOYJXNE-WJACCPHDSA-N
MW292.28 g/mol
LogP-2.25
Rot. Bonds3

About (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one

(3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one (PubChem CID 162989930) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one.

Molecular Properties

Compound Name(3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one
PubChem CID162989930
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name(3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one
SMILESCC1(C)COC(=O)[C@@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O8/c1-12(2)4-19-11(17)9(12)18-3-5-6(13)7(14)8(15)10(16)20-5/h5-10,13-16H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-/m1/s1
InChIKeyGDSQVKRZOYJXNE-WJACCPHDSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one?
The IUPAC name of (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one (CID 162989930) is (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one.
What is the SMILES notation for (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one?
The canonical SMILES for (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one is CC1(C)COC(=O)[C@@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one?
The InChIKey is GDSQVKRZOYJXNE-WJACCPHDSA-N. The full InChI is InChI=1S/C12H20O8/c1-12(2)4-19-11(17)9(12)18-3-5-6(13)7(14)8(15)10(16)20-5/h5-10,13-16H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-/m1/s1.
What are the key properties of (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one?
(3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-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 (3R)-4,4-dimethyl-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-one is sourced from PubChem (CID 162989930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).