(2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one

C9H14O5 — CID 15263495

IUPAC(2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)O[C@H]1CC(OC)OC
InChIInChI=1S/C9H14O5/c1-11-6-4-8(10)14-7(6)5-9(12-2)13-3/h4,7,9H,5H2,1-3H3/t7-/m0/s1
InChIKeyFOJWLXIVEINOAM-ZETCQYMHSA-N
MW202.21 g/mol
LogP0.45
Rot. Bonds5

About (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one

(2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one (PubChem CID 15263495) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one
PubChem CID15263495
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)O[C@H]1CC(OC)OC
InChIInChI=1S/C9H14O5/c1-11-6-4-8(10)14-7(6)5-9(12-2)13-3/h4,7,9H,5H2,1-3H3/t7-/m0/s1
InChIKeyFOJWLXIVEINOAM-ZETCQYMHSA-N
XLogP0.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

alpha-D-erythro-Hex-2-enopyranose, 3-deoxy-, tetraacetate
CID 566840
beta-D-erythro-Hex-2-enopyranose, 3-deoxy-, 1,2,4,6-tetraacetate
CID 102060350
methyl 2-(3-methoxy-5-oxo-2H-furan-2-yl)acetate
CID 15263494
Tetra-O-acetyl-3-deoxy-alpha-D-erythro-hex-2-enopyranose
CID 22215369
methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate
CID 11788906
5-(Dimethoxymethyl)-4-methoxyfuran-2(5H)-one
CID 12886054
(r,s)-5-(2-Bromo-1,1-dimethoxy-ethyl)-4-methoxy-5h-furan-2-one
CID 85535238
(3,5-diacetyloxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 85924169
methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
CID 101144102
methyl (2Z)-2-(2,5-dipropyl-1,3-dioxolan-4-ylidene)acetate
CID 101153857
methyl (2Z)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
CID 101153860
methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate
CID 134932020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one?
The IUPAC name of (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one (CID 15263495) is (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one.
What is the SMILES notation for (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one?
The canonical SMILES for (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one is COC1=CC(=O)O[C@H]1CC(OC)OC.
What is the InChIKey of (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one?
The InChIKey is FOJWLXIVEINOAM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O5/c1-11-6-4-8(10)14-7(6)5-9(12-2)13-3/h4,7,9H,5H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one?
(2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one has a molecular weight of 202.21 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 15263495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).