2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate

C17H14O3 — CID 85397832

IUPAC2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate
SMILESO=C(OC12OC1CCc1ccccc12)c1ccccc1
InChIInChI=1S/C17H14O3/c18-16(13-7-2-1-3-8-13)20-17-14-9-5-4-6-12(14)10-11-15(17)19-17/h1-9,15H,10-11H2
InChIKeyINRCFPFRZFPMFV-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.04
Rot. Bonds2

About 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate

2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate (PubChem CID 85397832) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate.

Molecular Properties

Compound Name2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate
PubChem CID85397832
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate
SMILESO=C(OC12OC1CCc1ccccc12)c1ccccc1
InChIInChI=1S/C17H14O3/c18-16(13-7-2-1-3-8-13)20-17-14-9-5-4-6-12(14)10-11-15(17)19-17/h1-9,15H,10-11H2
InChIKeyINRCFPFRZFPMFV-UHFFFAOYSA-N
XLogP3.04
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3aS,9bR)-9b-hydroxy-3,3a,4,5-tetrahydro-2H-cyclopenta[a]naphthalen-1-one
CID 102092616
(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate
CID 102224500
phenyl(spiro[3,4-dihydro-2H-naphthalene-1,2'-oxolane]-2-yl)methanone
CID 102024747
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(1-methylcyclopropyl) benzoate
CID 14416714
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
1-adamantyl benzoate
CID 2753105
phenyl-[(2'S)-spiro[9H-anthracene-10,3'-oxirane]-2'-yl]methanone
CID 27152870
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
1-phenyl-3,4-dihydro-2H-naphthalene-1,2-diol
CID 606998
(1-methyl-2,3-dihydroinden-1-yl) 4-ethenylbenzoate
CID 168800146

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate?
The IUPAC name of 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate (CID 85397832) is 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate.
What is the SMILES notation for 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate?
The canonical SMILES for 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate is O=C(OC12OC1CCc1ccccc12)c1ccccc1.
What is the InChIKey of 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate?
The InChIKey is INRCFPFRZFPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c18-16(13-7-2-1-3-8-13)20-17-14-9-5-4-6-12(14)10-11-15(17)19-17/h1-9,15H,10-11H2.
What are the key properties of 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate?
2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate has a molecular weight of 266.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1aH-naphtho[1,2-b]oxiren-7b-yl benzoate is sourced from PubChem (CID 85397832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).