(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

C13H24O6 — CID 11460073

IUPAC(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@@]1(C)OC(=O)[C@@H]([C@@H](O)C(C)(C)C)O[C@]1(C)OC
InChIInChI=1S/C13H24O6/c1-11(2,3)9(14)8-10(15)19-13(5,17-7)12(4,16-6)18-8/h8-9,14H,1-7H3/t8-,9-,12+,13+/m1/s1
InChIKeyVMFRNQRDDGPGBV-PNZRWIHMSA-N
MW276.33 g/mol
LogP1.06
Rot. Bonds3

About (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 11460073) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID11460073
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@@]1(C)OC(=O)[C@@H]([C@@H](O)C(C)(C)C)O[C@]1(C)OC
InChIInChI=1S/C13H24O6/c1-11(2,3)9(14)8-10(15)19-13(5,17-7)12(4,16-6)18-8/h8-9,14H,1-7H3/t8-,9-,12+,13+/m1/s1
InChIKeyVMFRNQRDDGPGBV-PNZRWIHMSA-N
XLogP1.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one with MolForge

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Related Compounds

Methyl 3-hydroxy-2,2-dimethoxy-4-methylpentanoate
CID 338810
Erythro-2,3-(isopropylidenedioxy)-2-methylvaleric acid
CID 85393293
(3R,5S,6S)-3-[(1R)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159524
(3R,5S,6S)-3-[(1R)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159525
(3R,5S,6S)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159526
(3R,5S,6S)-3-[(1S)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 134905186
(3R,5S,6S)-3-[(1S)-1-hydroxyethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 134975618
4-(1,3)Dioxolanone, 2-(1,1-dimethylethyl)-5-(1-hydroxypropyl)-5-methyl-
CID 550767
5-(1-Hydroxy-2,2-dimethylpropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
CID 13435143
(4-Hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 22082249
5-Tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 69371031
Ethyl 2,3-dihydroxy-4,4-dimethylpentanoate
CID 85316533

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 11460073) is (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is CO[C@@]1(C)OC(=O)[C@@H]([C@@H](O)C(C)(C)C)O[C@]1(C)OC.
What is the InChIKey of (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is VMFRNQRDDGPGBV-PNZRWIHMSA-N. The full InChI is InChI=1S/C13H24O6/c1-11(2,3)9(14)8-10(15)19-13(5,17-7)12(4,16-6)18-8/h8-9,14H,1-7H3/t8-,9-,12+,13+/m1/s1.
What are the key properties of (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 276.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 11460073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).