1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

C17H28O3 — CID 14241015

IUPAC1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESCOC1OC(OC)C2C1=CCC1C(C)(C)CCCC21C
InChIInChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3
InChIKeyHYRVHIVQEKPZTE-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.74
Rot. Bonds2

About 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (PubChem CID 14241015) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.

Molecular Properties

Compound Name1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
PubChem CID14241015
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESCOC1OC(OC)C2C1=CCC1C(C)(C)CCCC21C
InChIInChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3
InChIKeyHYRVHIVQEKPZTE-UHFFFAOYSA-N
XLogP3.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The IUPAC name of 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (CID 14241015) is 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.
What is the SMILES notation for 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The canonical SMILES for 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is COC1OC(OC)C2C1=CCC1C(C)(C)CCCC21C.
What is the InChIKey of 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The InChIKey is HYRVHIVQEKPZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3.
What are the key properties of 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran has a molecular weight of 280.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is sourced from PubChem (CID 14241015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).