1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

C12H16O9 — CID 10780798

IUPAC1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC)[C@H](O)[C@@H](O)C2=O
InChIInChI=1S/C12H16O9/c1-4-19-10(17)12-7(15)5(13)6(14)11(2,21-12)20-8(12)9(16)18-3/h5-6,8,13-14H,4H2,1-3H3/t5-,6-,8-,11-,12+/m1/s1
InChIKeyUEGNIVHESDKXAX-HHIYWQQFSA-N
MW304.25 g/mol
LogP-2.10
Rot. Bonds3

About 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (PubChem CID 10780798) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
PubChem CID10780798
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Name1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC)[C@H](O)[C@@H](O)C2=O
InChIInChI=1S/C12H16O9/c1-4-19-10(17)12-7(15)5(13)6(14)11(2,21-12)20-8(12)9(16)18-3/h5-6,8,13-14H,4H2,1-3H3/t5-,6-,8-,11-,12+/m1/s1
InChIKeyUEGNIVHESDKXAX-HHIYWQQFSA-N
XLogP-2.10
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The IUPAC name of 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (CID 10780798) is 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is CCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC)[C@H](O)[C@@H](O)C2=O.
What is the InChIKey of 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The InChIKey is UEGNIVHESDKXAX-HHIYWQQFSA-N. The full InChI is InChI=1S/C12H16O9/c1-4-19-10(17)12-7(15)5(13)6(14)11(2,21-12)20-8(12)9(16)18-3/h5-6,8,13-14H,4H2,1-3H3/t5-,6-,8-,11-,12+/m1/s1.
What are the key properties of 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate has a molecular weight of 304.25 g/mol, XLogP of -2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-dihydroxy-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is sourced from PubChem (CID 10780798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).