(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one

C9H16O4 — CID 11805483

IUPAC(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one
SMILESCOC(OC)[C@@H]1OC(=O)[C@H](C)[C@H]1C
InChIInChI=1S/C9H16O4/c1-5-6(2)8(10)13-7(5)9(11-3)12-4/h5-7,9H,1-4H3/t5-,6-,7-/m1/s1
InChIKeyRUTDURJFFWQRGD-FSDSQADBSA-N
MW188.22 g/mol
LogP0.80
Rot. Bonds3

About (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one

(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one (PubChem CID 11805483) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one
PubChem CID11805483
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one
SMILESCOC(OC)[C@@H]1OC(=O)[C@H](C)[C@H]1C
InChIInChI=1S/C9H16O4/c1-5-6(2)8(10)13-7(5)9(11-3)12-4/h5-7,9H,1-4H3/t5-,6-,7-/m1/s1
InChIKeyRUTDURJFFWQRGD-FSDSQADBSA-N
XLogP0.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-(Pivaloyloxymethyl)-4-[1,3]dioxolan-2-yldihydrofuran-2-one
CID 11219495
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448775
methyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448787
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-(fluoromethyl)butanoate
CID 145521059
[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 10855951
[(2Rs,4r)-tetrahydro-4-isopropyl-5-oxofuran-2-yl]methyl acetate
CID 45140870
ethyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 59051769
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 138973525
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one
CID 146018101
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3,4-dimethyloxolan-2-one
CID 146018104
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 10634051

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one?
The IUPAC name of (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one (CID 11805483) is (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one is COC(OC)[C@@H]1OC(=O)[C@H](C)[C@H]1C.
What is the InChIKey of (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one?
The InChIKey is RUTDURJFFWQRGD-FSDSQADBSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-6(2)8(10)13-7(5)9(11-3)12-4/h5-7,9H,1-4H3/t5-,6-,7-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one?
(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one has a molecular weight of 188.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 11805483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).