7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C12H18O5 — CID 20657765

IUPAC7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC/C=C/C1OC(C)(C)OC2C(OC)C(=O)OC12
InChIInChI=1S/C12H18O5/c1-5-6-7-8-9(17-12(2,3)16-7)10(14-4)11(13)15-8/h5-10H,1-4H3/b6-5+
InChIKeySLNHSVFLUHVAPN-AATRIKPKSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds2

About 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 20657765) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID20657765
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC/C=C/C1OC(C)(C)OC2C(OC)C(=O)OC12
InChIInChI=1S/C12H18O5/c1-5-6-7-8-9(17-12(2,3)16-7)10(14-4)11(13)15-8/h5-10H,1-4H3/b6-5+
InChIKeySLNHSVFLUHVAPN-AATRIKPKSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 20657765) is 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is C/C=C/C1OC(C)(C)OC2C(OC)C(=O)OC12.
What is the InChIKey of 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is SLNHSVFLUHVAPN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-6-7-8-9(17-12(2,3)16-7)10(14-4)11(13)15-8/h5-10H,1-4H3/b6-5+.
What are the key properties of 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 20657765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).