methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate

C18H22O7 — CID 7347240

IUPACmethyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22O7/c1-18(2)16(20)11(9-14(19)24-5)15(25-17(18)21)10-6-7-12(22-3)13(8-10)23-4/h6-8,11,15H,9H2,1-5H3/t11-,15-/m0/s1
InChIKeySUCOMIFIMIQSRV-NHYWBVRUSA-N
MW350.37 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate

methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate (PubChem CID 7347240) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
PubChem CID7347240
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Namemethyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22O7/c1-18(2)16(20)11(9-14(19)24-5)15(25-17(18)21)10-6-7-12(22-3)13(8-10)23-4/h6-8,11,15H,9H2,1-5H3/t11-,15-/m0/s1
InChIKeySUCOMIFIMIQSRV-NHYWBVRUSA-N
XLogP2.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate with MolForge

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Related Compounds

methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
CID 163092093
(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
(1R,3R,3aS,4R,6S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3,6-diol
CID 11973047
N-cyclopentyl-2-(3,4-dimethoxyphenyl)-5-oxooxolane-3-carboxamide
CID 4642297
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
2-(3,4-dimethoxyphenyl)-5-oxo-N-(2-phenylethyl)oxolane-3-carboxamide
CID 6618904
methyl (2R,3R)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 23241221
(4R,5R)-5-(3,4-dimethoxyphenyl)-N,2-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 101366987

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate (CID 7347240) is methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate is COC(=O)C[C@@H]1C(=O)C(C)(C)C(=O)O[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate?
The InChIKey is SUCOMIFIMIQSRV-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H22O7/c1-18(2)16(20)11(9-14(19)24-5)15(25-17(18)21)10-6-7-12(22-3)13(8-10)23-4/h6-8,11,15H,9H2,1-5H3/t11-,15-/m0/s1.
What are the key properties of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate?
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate has a molecular weight of 350.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate is sourced from PubChem (CID 7347240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).