2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one

C13H20O5 — CID 139309676

IUPAC2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one
SMILESC=C1C(CCC(OC)OC)OC2CCC(=O)OC12
InChIInChI=1S/C13H20O5/c1-8-9(5-7-12(15-2)16-3)17-10-4-6-11(14)18-13(8)10/h9-10,12-13H,1,4-7H2,2-3H3
InChIKeySKNKUROIMOEOHV-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.41
Rot. Bonds5

About 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one

2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one (PubChem CID 139309676) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one.

Molecular Properties

Compound Name2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one
PubChem CID139309676
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one
SMILESC=C1C(CCC(OC)OC)OC2CCC(=O)OC12
InChIInChI=1S/C13H20O5/c1-8-9(5-7-12(15-2)16-3)17-10-4-6-11(14)18-13(8)10/h9-10,12-13H,1,4-7H2,2-3H3
InChIKeySKNKUROIMOEOHV-UHFFFAOYSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The IUPAC name of 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one (CID 139309676) is 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one.
What is the SMILES notation for 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The canonical SMILES for 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one is C=C1C(CCC(OC)OC)OC2CCC(=O)OC12.
What is the InChIKey of 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
The InChIKey is SKNKUROIMOEOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-8-9(5-7-12(15-2)16-3)17-10-4-6-11(14)18-13(8)10/h9-10,12-13H,1,4-7H2,2-3H3.
What are the key properties of 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one?
2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one has a molecular weight of 256.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one is sourced from PubChem (CID 139309676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).