(1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene

C12H14O — CID 11062908

IUPAC(1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene
SMILESCC1(C)Cc2ccccc2[C@H]2O[C@H]21
InChIInChI=1S/C12H14O/c1-12(2)7-8-5-3-4-6-9(8)10-11(12)13-10/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyNMFAAIYZSXPDIE-GHMZBOCLSA-N
MW174.24 g/mol
LogP2.71
Rot. Bonds

About (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene

(1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene (PubChem CID 11062908) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene.

Molecular Properties

Compound Name(1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene
PubChem CID11062908
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene
SMILESCC1(C)Cc2ccccc2[C@H]2O[C@H]21
InChIInChI=1S/C12H14O/c1-12(2)7-8-5-3-4-6-9(8)10-11(12)13-10/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyNMFAAIYZSXPDIE-GHMZBOCLSA-N
XLogP2.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethoxymethyl)-2-methyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene
CID 58601338
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CID 22175144
6a-methyl-1a,6-dihydroindeno[1,2-b]oxirene
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2,2-dimethyl-1,3-dihydroinden-1-ol;ethane
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N-(2,2-dimethyl-1,3-dihydroinden-1-yl)oxetan-3-amine
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(1R,2R)-1,2-dichloro-2-methyl-1,3-dihydroindene
CID 146168714
N-ethoxy-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 82814561
[(1S)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy-tri(propan-2-yl)silane
CID 125481491
2-[(2,2-dimethyl-1,3-dihydroinden-1-yl)amino]-2-phenylethanol
CID 82797031
1-bromo-2-methyl-1,3-dihydroinden-2-ol
CID 174888924
N-(2-bromophenyl)-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 82821533
3-methyl-3-phenyl-1,4-dihydroisochromen-1-ol
CID 10728752

Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene?
The IUPAC name of (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene (CID 11062908) is (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene.
What is the SMILES notation for (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene?
The canonical SMILES for (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene is CC1(C)Cc2ccccc2[C@H]2O[C@H]21.
What is the InChIKey of (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene?
The InChIKey is NMFAAIYZSXPDIE-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14O/c1-12(2)7-8-5-3-4-6-9(8)10-11(12)13-10/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene?
(1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene has a molecular weight of 174.24 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene is sourced from PubChem (CID 11062908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).