methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate

C14H22O7 — CID 163023814

IUPACmethyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
SMILESCOC(=O)C1(C(C)OC)CC(C)C(C)(OC(C)=O)C(=O)O1
InChIInChI=1S/C14H22O7/c1-8-7-14(9(2)18-5,12(17)19-6)21-11(16)13(8,4)20-10(3)15/h8-9H,7H2,1-6H3
InChIKeyLOSPKFCLBIRZGS-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.84
Rot. Bonds4

About methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate

methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate (PubChem CID 163023814) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
PubChem CID163023814
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namemethyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
SMILESCOC(=O)C1(C(C)OC)CC(C)C(C)(OC(C)=O)C(=O)O1
InChIInChI=1S/C14H22O7/c1-8-7-14(9(2)18-5,12(17)19-6)21-11(16)13(8,4)20-10(3)15/h8-9H,7H2,1-6H3
InChIKeyLOSPKFCLBIRZGS-UHFFFAOYSA-N
XLogP0.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate with MolForge

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Related Compounds

Liguhodgcins B
CID 60154790
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
2,6,6-Trimethyloxane-2,5-dicarboxylic acid
CID 392705
5,7,7-Trimethyl-3,6-dioxabicyclo[3.2.2]nonane-2,4-dione
CID 392706
2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate
CID 167511621
[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 15726361
methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate
CID 57408605
Cineolic acid
CID 92155033
trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
CID 102529609
[(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 134931396
[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate
CID 135037081
Dneolil-cic acid
CID 12303246

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate?
The IUPAC name of methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate (CID 163023814) is methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate is COC(=O)C1(C(C)OC)CC(C)C(C)(OC(C)=O)C(=O)O1.
What is the InChIKey of methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate?
The InChIKey is LOSPKFCLBIRZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-8-7-14(9(2)18-5,12(17)19-6)21-11(16)13(8,4)20-10(3)15/h8-9H,7H2,1-6H3.
What are the key properties of methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate?
methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate is sourced from PubChem (CID 163023814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).