(1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol

C13H16O2 — CID 101130359

IUPAC(1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol
SMILESCC1(C)c2ccccc2[C@H]2O[C@H]2[C@]1(C)O
InChIInChI=1S/C13H16O2/c1-12(2)9-7-5-4-6-8(9)10-11(15-10)13(12,3)14/h4-7,10-11,14H,1-3H3/t10-,11-,13+/m1/s1
InChIKeyPLZQENGKDBXLTR-WZRBSPASSA-N
MW204.27 g/mol
LogP2.17
Rot. Bonds

About (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol

(1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol (PubChem CID 101130359) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol.

Molecular Properties

Compound Name(1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol
PubChem CID101130359
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol
SMILESCC1(C)c2ccccc2[C@H]2O[C@H]2[C@]1(C)O
InChIInChI=1S/C13H16O2/c1-12(2)9-7-5-4-6-8(9)10-11(15-10)13(12,3)14/h4-7,10-11,14H,1-3H3/t10-,11-,13+/m1/s1
InChIKeyPLZQENGKDBXLTR-WZRBSPASSA-N
XLogP2.17
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxiren-2-ol
CID 130128997
(15S,16R)-1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-diol
CID 125495959
1,4-dimethylnaphthalene-1,4-diol
CID 14120481
(1aS,7bR)-2,2-dimethyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene
CID 11062908
(1S,2S,3R)-1,2,3-trimethyl-2,3-dihydroinden-1-ol
CID 100995671
(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 10608340
(1R,3R)-3-ethyl-1-methyl-3H-2-benzofuran-1-ol
CID 15741867
22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol
CID 14974881
2,2,3,3-tetramethyl-1-propyl-1H-indene
CID 54246995
trans-(1R,3S)-3-(9H-fluoren-9-yl)-1,2,2-trimethylcyclopropan-1-ol
CID 102040855
ethane;2,2,3,3-tetramethyl-1-benzofuran
CID 144945453
2-(dimethoxymethyl)-2-methyl-3,7b-dihydro-1aH-naphtho[1,2-b]oxirene
CID 58601338

Frequently Asked Questions

What is the IUPAC name of (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol?
The IUPAC name of (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol (CID 101130359) is (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol.
What is the SMILES notation for (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol?
The canonical SMILES for (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol is CC1(C)c2ccccc2[C@H]2O[C@H]2[C@]1(C)O.
What is the InChIKey of (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol?
The InChIKey is PLZQENGKDBXLTR-WZRBSPASSA-N. The full InChI is InChI=1S/C13H16O2/c1-12(2)9-7-5-4-6-8(9)10-11(15-10)13(12,3)14/h4-7,10-11,14H,1-3H3/t10-,11-,13+/m1/s1.
What are the key properties of (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol?
(1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol has a molecular weight of 204.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,7bR)-2,3,3-trimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-2-ol is sourced from PubChem (CID 101130359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).