1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran

C16H28O2 — CID 21337438

IUPAC1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
SMILESCOC1OC(C)C2C1CC1CCCCC1C2(C)C
InChIInChI=1S/C16H28O2/c1-10-14-12(15(17-4)18-10)9-11-7-5-6-8-13(11)16(14,2)3/h10-15H,5-9H2,1-4H3
InChIKeyNQNKAJADMBCFGG-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.85
Rot. Bonds1

About 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran

1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran (PubChem CID 21337438) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran.

Molecular Properties

Compound Name1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
PubChem CID21337438
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
SMILESCOC1OC(C)C2C1CC1CCCCC1C2(C)C
InChIInChI=1S/C16H28O2/c1-10-14-12(15(17-4)18-10)9-11-7-5-6-8-13(11)16(14,2)3/h10-15H,5-9H2,1-4H3
InChIKeyNQNKAJADMBCFGG-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran 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 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
The IUPAC name of 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran (CID 21337438) is 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran.
What is the SMILES notation for 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
The canonical SMILES for 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran is COC1OC(C)C2C1CC1CCCCC1C2(C)C.
What is the InChIKey of 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
The InChIKey is NQNKAJADMBCFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-10-14-12(15(17-4)18-10)9-11-7-5-6-8-13(11)16(14,2)3/h10-15H,5-9H2,1-4H3.
What are the key properties of 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran has a molecular weight of 252.40 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran is sourced from PubChem (CID 21337438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).