(1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol

C12H14O2 — CID 130925447

IUPAC(1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol
SMILESCc1ccc2c(c1)[C@@H](O)[C@H]1O[C@@]1(C)C2
InChIInChI=1S/C12H14O2/c1-7-3-4-8-6-12(2)11(14-12)10(13)9(8)5-7/h3-5,10-11,13H,6H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyKGWUTTQWLNYGTM-UTUOFQBUSA-N
MW190.24 g/mol
LogP1.74
Rot. Bonds

About (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol

(1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol (PubChem CID 130925447) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol.

Molecular Properties

Compound Name(1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol
PubChem CID130925447
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol
SMILESCc1ccc2c(c1)[C@@H](O)[C@H]1O[C@@]1(C)C2
InChIInChI=1S/C12H14O2/c1-7-3-4-8-6-12(2)11(14-12)10(13)9(8)5-7/h3-5,10-11,13H,6H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyKGWUTTQWLNYGTM-UTUOFQBUSA-N
XLogP1.74
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol with MolForge

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Related Compounds

(1S,2R)-7-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 125482901
(3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-yl)methanamine
CID 84620108
N-ethenyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalene-1-carboxamide
CID 58612092
(1R,2R)-2-(2-methoxypropan-2-yloxymethyl)-2,6-dimethyl-1,3-dihydroinden-1-ol
CID 175713831
1,1,7-trimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 115010757
3-(2,5-dimethylphenyl)-2,2-dimethylcyclobutan-1-ol
CID 81416674
(1S,2R)-2',7'-dimethylspiro[cyclopentane-4,9'-fluorene]-1,2-diol
CID 155076011
2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
CID 175731877
2-[(1S,2R)-2,6-dimethyl-1-phenyl-1,3-dihydroinden-2-yl]-1,3-benzothiazole
CID 143493944
N-butyl-3,3,7-trimethyl-2,4-dihydro-1H-naphthalen-1-amine
CID 156754055
5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737114
3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol
CID 69166098

Frequently Asked Questions

What is the IUPAC name of (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol?
The IUPAC name of (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol (CID 130925447) is (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol.
What is the SMILES notation for (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol?
The canonical SMILES for (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol is Cc1ccc2c(c1)[C@@H](O)[C@H]1O[C@@]1(C)C2.
What is the InChIKey of (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol?
The InChIKey is KGWUTTQWLNYGTM-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H14O2/c1-7-3-4-8-6-12(2)11(14-12)10(13)9(8)5-7/h3-5,10-11,13H,6H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol?
(1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol has a molecular weight of 190.24 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,7aS)-4,7a-dimethyl-2,7-dihydro-1aH-naphtho[2,3-b]oxiren-2-ol is sourced from PubChem (CID 130925447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).