(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one

C13H14O3 — CID 129383938

IUPAC(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one
SMILESCOc1ccc2c(c1)[C@@H]1O[C@H]1C(C)(C)C2=O
InChIInChI=1S/C13H14O3/c1-13(2)11(14)8-5-4-7(15-3)6-9(8)10-12(13)16-10/h4-6,10,12H,1-3H3/t10-,12+/m0/s1
InChIKeyFQETZCBEKYQUCZ-CMPLNLGQSA-N
MW218.25 g/mol
LogP2.36
Rot. Bonds1

About (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one

(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one (PubChem CID 129383938) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one.

Molecular Properties

Compound Name(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one
PubChem CID129383938
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one
SMILESCOc1ccc2c(c1)[C@@H]1O[C@H]1C(C)(C)C2=O
InChIInChI=1S/C13H14O3/c1-13(2)11(14)8-5-4-7(15-3)6-9(8)10-12(13)16-10/h4-6,10,12H,1-3H3/t10-,12+/m0/s1
InChIKeyFQETZCBEKYQUCZ-CMPLNLGQSA-N
XLogP2.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.36
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

(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 13222925
(1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one
CID 23255028
(4R)-4-amino-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 124562773
1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
CID 67909489
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
CID 125492900
5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596
2,7,9-trimethoxy-9H-fluorene
CID 155898925
6-methoxy-3,3-dimethyl-2-nitroso-2H-inden-1-one
CID 91565922
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532

Frequently Asked Questions

What is the IUPAC name of (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one?
The IUPAC name of (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one (CID 129383938) is (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one.
What is the SMILES notation for (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one?
The canonical SMILES for (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one is COc1ccc2c(c1)[C@@H]1O[C@H]1C(C)(C)C2=O.
What is the InChIKey of (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one?
The InChIKey is FQETZCBEKYQUCZ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2)11(14)8-5-4-7(15-3)6-9(8)10-12(13)16-10/h4-6,10,12H,1-3H3/t10-,12+/m0/s1.
What are the key properties of (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one?
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one has a molecular weight of 218.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one is sourced from PubChem (CID 129383938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).