methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate

C9H12O5 — CID 10943498

IUPACmethyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate
SMILESCOC(=O)C1C(=O)OC2OCCCC21
InChIInChI=1S/C9H12O5/c1-12-7(10)6-5-3-2-4-13-9(5)14-8(6)11/h5-6,9H,2-4H2,1H3
InChIKeyJWVSREMUEHYJTP-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.09
Rot. Bonds1

About methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate

methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate (PubChem CID 10943498) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate
PubChem CID10943498
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate
SMILESCOC(=O)C1C(=O)OC2OCCCC21
InChIInChI=1S/C9H12O5/c1-12-7(10)6-5-3-2-4-13-9(5)14-8(6)11/h5-6,9H,2-4H2,1H3
InChIKeyJWVSREMUEHYJTP-UHFFFAOYSA-N
XLogP0.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate?
The IUPAC name of methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate (CID 10943498) is methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate?
The canonical SMILES for methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate is COC(=O)C1C(=O)OC2OCCCC21.
What is the InChIKey of methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate?
The InChIKey is JWVSREMUEHYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-12-7(10)6-5-3-2-4-13-9(5)14-8(6)11/h5-6,9H,2-4H2,1H3.
What are the key properties of methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate?
methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate has a molecular weight of 200.19 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-carboxylate is sourced from PubChem (CID 10943498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).