methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate

C12H12O3 — CID 125117119

IUPACmethyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
SMILESCOC(=O)[C@]12CCc3ccccc3[C@@H]1O2
InChIInChI=1S/C12H12O3/c1-14-11(13)12-7-6-8-4-2-3-5-9(8)10(12)15-12/h2-5,10H,6-7H2,1H3/t10-,12-/m0/s1
InChIKeyLNWGRJIAEKQATG-JQWIXIFHSA-N
MW204.22 g/mol
LogP1.62
Rot. Bonds1

About methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate

methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate (PubChem CID 125117119) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
PubChem CID125117119
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
SMILESCOC(=O)[C@]12CCc3ccccc3[C@@H]1O2
InChIInChI=1S/C12H12O3/c1-14-11(13)12-7-6-8-4-2-3-5-9(8)10(12)15-12/h2-5,10H,6-7H2,1H3/t10-,12-/m0/s1
InChIKeyLNWGRJIAEKQATG-JQWIXIFHSA-N
XLogP1.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.62
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

(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid
CID 124670632
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate
CID 135044942
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl 1-(cyclohexylamino)-2,3-dihydroindene-1-carboxylate
CID 60998070
methyl 1-(cyclopropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 60797313
methyl 1-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoylmethyl)cyclopropane-1-carboxylate
CID 126823488
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
methyl 1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate;hydrochloride
CID 91798750
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (1R)-1-amino-2,3-dihydroindene-1-carboxylate
CID 67850264

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate?
The IUPAC name of methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate (CID 125117119) is methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate.
What is the SMILES notation for methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate?
The canonical SMILES for methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate is COC(=O)[C@]12CCc3ccccc3[C@@H]1O2.
What is the InChIKey of methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate?
The InChIKey is LNWGRJIAEKQATG-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H12O3/c1-14-11(13)12-7-6-8-4-2-3-5-9(8)10(12)15-12/h2-5,10H,6-7H2,1H3/t10-,12-/m0/s1.
What are the key properties of methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate?
methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate is sourced from PubChem (CID 125117119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).