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

C17H26O3 — CID 162977785

IUPAC1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESC=C1C(C)CCC2(C)C1CC=C1C(OC)OC(OC)C12
InChIInChI=1S/C17H26O3/c1-10-8-9-17(3)13(11(10)2)7-6-12-14(17)16(19-5)20-15(12)18-4/h6,10,13-16H,2,7-9H2,1,3-5H3
InChIKeyQKDCHWYRGLQTAP-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.52
Rot. Bonds2

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

1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (PubChem CID 162977785) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.

Molecular Properties

Compound Name1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
PubChem CID162977785
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESC=C1C(C)CCC2(C)C1CC=C1C(OC)OC(OC)C12
InChIInChI=1S/C17H26O3/c1-10-8-9-17(3)13(11(10)2)7-6-12-14(17)16(19-5)20-15(12)18-4/h6,10,13-16H,2,7-9H2,1,3-5H3
InChIKeyQKDCHWYRGLQTAP-UHFFFAOYSA-N
XLogP3.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.52
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-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The IUPAC name of 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (CID 162977785) is 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.
What is the SMILES notation for 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The canonical SMILES for 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is C=C1C(C)CCC2(C)C1CC=C1C(OC)OC(OC)C12.
What is the InChIKey of 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The InChIKey is QKDCHWYRGLQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-10-8-9-17(3)13(11(10)2)7-6-12-14(17)16(19-5)20-15(12)18-4/h6,10,13-16H,2,7-9H2,1,3-5H3.
What are the key properties of 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran has a molecular weight of 278.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is sourced from PubChem (CID 162977785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).