methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

C19H26O11 — CID 91250476

IUPACmethyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCOC(=O)C1(C)CC2OC(=O)CC2C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H26O11/c1-9(20)26-8-14(27-10(2)21)17(28-11(3)22)16-12-6-15(23)29-13(12)7-19(4,30-16)18(24)25-5/h12-14,16-17H,6-8H2,1-5H3
InChIKeyZYMCNPQFVIJVDT-UHFFFAOYSA-N
MW430.41 g/mol
LogP0.07
Rot. Bonds7

About methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 91250476) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID91250476
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Namemethyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCOC(=O)C1(C)CC2OC(=O)CC2C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H26O11/c1-9(20)26-8-14(27-10(2)21)17(28-11(3)22)16-12-6-15(23)29-13(12)7-19(4,30-16)18(24)25-5/h12-14,16-17H,6-8H2,1-5H3
InChIKeyZYMCNPQFVIJVDT-UHFFFAOYSA-N
XLogP0.07
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate with MolForge

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Related Compounds

[(1R,3S,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
CID 11974789
trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
CID 102529609
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
CID 135010245
[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate
CID 10106434
methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
CID 54008038
[2-Oxo-2-[1-(5-oxooxolan-2-yl)cyclohexyl]oxyethyl] 2-methylbutanoate
CID 57554194
[4-(5-Oxooxolan-2-yl)oxan-4-yl] 2-methylbutanoate
CID 57554212
CID 57693334
CID 57693334
methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153188
[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate
CID 58153190
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153192

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 91250476) is methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is COC(=O)C1(C)CC2OC(=O)CC2C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is ZYMCNPQFVIJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O11/c1-9(20)26-8-14(27-10(2)21)17(28-11(3)22)16-12-6-15(23)29-13(12)7-19(4,30-16)18(24)25-5/h12-14,16-17H,6-8H2,1-5H3.
What are the key properties of methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 430.41 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 91250476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).