1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene

C16H26O — CID 11851797

IUPAC1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene
SMILESCC1CC(C)(C)C2CC3OC3(C)C=C2C1(C)C
InChIInChI=1S/C16H26O/c1-10-8-14(2,3)11-7-13-16(6,17-13)9-12(11)15(10,4)5/h9-11,13H,7-8H2,1-6H3
InChIKeyLIIGCHBQWITAHE-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.18
Rot. Bonds

About 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene

1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene (PubChem CID 11851797) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene.

Molecular Properties

Compound Name1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene
PubChem CID11851797
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene
SMILESCC1CC(C)(C)C2CC3OC3(C)C=C2C1(C)C
InChIInChI=1S/C16H26O/c1-10-8-14(2,3)11-7-13-16(6,17-13)9-12(11)15(10,4)5/h9-11,13H,7-8H2,1-6H3
InChIKeyLIIGCHBQWITAHE-UHFFFAOYSA-N
XLogP4.18
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene?
The IUPAC name of 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene (CID 11851797) is 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene.
What is the SMILES notation for 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene?
The canonical SMILES for 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene is CC1CC(C)(C)C2CC3OC3(C)C=C2C1(C)C.
What is the InChIKey of 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene?
The InChIKey is LIIGCHBQWITAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-10-8-14(2,3)11-7-13-16(6,17-13)9-12(11)15(10,4)5/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene?
1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene has a molecular weight of 234.38 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,3,3,4,6,6-hexamethyl-5,6a,7,7a-tetrahydro-4H-naphtho[2,3-b]oxirene is sourced from PubChem (CID 11851797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).