4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene

C12H20O — CID 15768061

IUPAC4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
SMILESCC1CCCC2(C)CCCC3OC132
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
InChIKeyKKXSVZHUGGQUGL-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.13
Rot. Bonds

About 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene

4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene (PubChem CID 15768061) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene.

Molecular Properties

Compound Name4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
PubChem CID15768061
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
SMILESCC1CCCC2(C)CCCC3OC132
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
InChIKeyKKXSVZHUGGQUGL-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The IUPAC name of 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene (CID 15768061) is 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene.
What is the SMILES notation for 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The canonical SMILES for 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene is CC1CCCC2(C)CCCC3OC132.
What is the InChIKey of 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
The InChIKey is KKXSVZHUGGQUGL-UHFFFAOYSA-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.
What are the key properties of 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene?
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 4a,8-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene is sourced from PubChem (CID 15768061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).