2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one

C17H20O4 — CID 23427089

IUPAC2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one
SMILESCOC1(OC)c2ccccc2C(=O)C2(CC=C(C)C)OC21
InChIInChI=1S/C17H20O4/c1-11(2)9-10-16-14(18)12-7-5-6-8-13(12)17(19-3,20-4)15(16)21-16/h5-9,15H,10H2,1-4H3
InChIKeySAOYFEVDJMYHOM-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.82
Rot. Bonds4

About 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one

2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one (PubChem CID 23427089) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one.

Molecular Properties

Compound Name2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one
PubChem CID23427089
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one
SMILESCOC1(OC)c2ccccc2C(=O)C2(CC=C(C)C)OC21
InChIInChI=1S/C17H20O4/c1-11(2)9-10-16-14(18)12-7-5-6-8-13(12)17(19-3,20-4)15(16)21-16/h5-9,15H,10H2,1-4H3
InChIKeySAOYFEVDJMYHOM-UHFFFAOYSA-N
XLogP2.82
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one?
The IUPAC name of 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one (CID 23427089) is 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one.
What is the SMILES notation for 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one?
The canonical SMILES for 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one is COC1(OC)c2ccccc2C(=O)C2(CC=C(C)C)OC21.
What is the InChIKey of 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one?
The InChIKey is SAOYFEVDJMYHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-11(2)9-10-16-14(18)12-7-5-6-8-13(12)17(19-3,20-4)15(16)21-16/h5-9,15H,10H2,1-4H3.
What are the key properties of 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one?
2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one has a molecular weight of 288.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-7a-(3-methylbut-2-enyl)-1aH-naphtho[2,3-b]oxiren-7-one is sourced from PubChem (CID 23427089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).