(1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene

C12H20O — CID 10954134

IUPAC(1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
SMILESC[C@H]1CCC[C@@]2(C)CCC[C@H]3O[C@]132
InChIInChI=1S/C12H20O/c1-9-5-3-7-11(2)8-4-6-10-12(9,11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+/m0/s1
InChIKeyKKXSVZHUGGQUGL-WHOHXGKFSA-N
MW180.29 g/mol
LogP3.13
Rot. Bonds

About (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene

(1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene (PubChem CID 10954134) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene.

Molecular Properties

Compound Name(1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
PubChem CID10954134
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
SMILESC[C@H]1CCC[C@@]2(C)CCC[C@H]3O[C@]132
InChIInChI=1S/C12H20O/c1-9-5-3-7-11(2)8-4-6-10-12(9,11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+/m0/s1
InChIKeyKKXSVZHUGGQUGL-WHOHXGKFSA-N
XLogP3.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene with MolForge

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Launch Full Analysis

Related Compounds

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CID 91508
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CID 111446
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CID 521889
Aristolene epoxide
CID 535269
Isodihydroagarofuran
CID 10775429
Dihydroagarofuran
CID 21593552
Dihydroagarofuran. cis-
CID 90478975
2,7,7(or 5,7,7)-Trimethyl-3-oxatricyclo(4.1.1.02,4)octane
CID 439800
1a,2,3,3a,4,5,6,7,7a,7b-Decahydronaphtho[1,2-b]oxirene
CID 288218

Frequently Asked Questions

What is the IUPAC name of (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The IUPAC name of (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene (CID 10954134) is (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene.
What is the SMILES notation for (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The canonical SMILES for (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene is C[C@H]1CCC[C@@]2(C)CCC[C@H]3O[C@]132.
What is the InChIKey of (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The InChIKey is KKXSVZHUGGQUGL-WHOHXGKFSA-N. The full InChI is InChI=1S/C12H20O/c1-9-5-3-7-11(2)8-4-6-10-12(9,11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
(1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene has a molecular weight of 180.29 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4aS,8S,8aS)-4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene is sourced from PubChem (CID 10954134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).