2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one

C16H18O6 — CID 86150262

IUPAC2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)OC1C(OC)(OC)C(=O)Cc1ccccc1
InChIInChI=1S/C16H18O6/c1-19-12-10-14(18)22-15(12)16(20-2,21-3)13(17)9-11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3
InChIKeySRWYFPJUYBXVHD-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.24
Rot. Bonds7

About 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one

2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one (PubChem CID 86150262) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one
PubChem CID86150262
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)OC1C(OC)(OC)C(=O)Cc1ccccc1
InChIInChI=1S/C16H18O6/c1-19-12-10-14(18)22-15(12)16(20-2,21-3)13(17)9-11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3
InChIKeySRWYFPJUYBXVHD-UHFFFAOYSA-N
XLogP1.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
CID 172801156
CID 172801156
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075
3-ethoxy-3-methyl-1-phenylpentan-2-one
CID 116746963
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
benzene;1-phenylpropan-2-one
CID 21430852
5-ethyl-5-methoxy-1-phenylheptan-4-one
CID 116747402
(2R)-2-benzyl-3-methoxy-1,2-dihydropyrrol-5-one
CID 102003172
1-phenylbut-3-yn-2-one
CID 15412866

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one?
The IUPAC name of 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one (CID 86150262) is 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one.
What is the SMILES notation for 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one?
The canonical SMILES for 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one is COC1=CC(=O)OC1C(OC)(OC)C(=O)Cc1ccccc1.
What is the InChIKey of 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one?
The InChIKey is SRWYFPJUYBXVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-19-12-10-14(18)22-15(12)16(20-2,21-3)13(17)9-11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3.
What are the key properties of 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one?
2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one has a molecular weight of 306.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxy-2-oxo-3-phenylpropyl)-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 86150262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).