3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran

C12H18O — CID 14044770

IUPAC3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran
SMILESCC12CCCC1C1CCCC=C1O2
InChIInChI=1S/C12H18O/c1-12-8-4-6-10(12)9-5-2-3-7-11(9)13-12/h7,9-10H,2-6,8H2,1H3
InChIKeyGOTWNBRVYMMGJW-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.26
Rot. Bonds

About 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran

3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran (PubChem CID 14044770) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran.

Molecular Properties

Compound Name3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran
PubChem CID14044770
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran
SMILESCC12CCCC1C1CCCC=C1O2
InChIInChI=1S/C12H18O/c1-12-8-4-6-10(12)9-5-2-3-7-11(9)13-12/h7,9-10H,2-6,8H2,1H3
InChIKeyGOTWNBRVYMMGJW-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran?
The IUPAC name of 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran (CID 14044770) is 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran.
What is the SMILES notation for 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran?
The canonical SMILES for 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran is CC12CCCC1C1CCCC=C1O2.
What is the InChIKey of 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran?
The InChIKey is GOTWNBRVYMMGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-12-8-4-6-10(12)9-5-2-3-7-11(9)13-12/h7,9-10H,2-6,8H2,1H3.
What are the key properties of 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran?
3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran has a molecular weight of 178.27 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-1,2,3,6,7,8,8a,8b-octahydrocyclopenta[b][1]benzofuran is sourced from PubChem (CID 14044770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).