(7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran

C11H18O — CID 59986095

IUPAC(7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran
SMILESC=C1C(C)CCC2C(C)CO[C@@H]12
InChIInChI=1S/C11H18O/c1-7-4-5-10-8(2)6-12-11(10)9(7)3/h7-8,10-11H,3-6H2,1-2H3/t7?,8?,10?,11-/m0/s1
InChIKeyDVJJOXXIAYABOX-BYTLDJTHSA-N
MW166.26 g/mol
LogP2.62
Rot. Bonds

About (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran

(7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran (PubChem CID 59986095) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran
PubChem CID59986095
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran
SMILESC=C1C(C)CCC2C(C)CO[C@@H]12
InChIInChI=1S/C11H18O/c1-7-4-5-10-8(2)6-12-11(10)9(7)3/h7-8,10-11H,3-6H2,1-2H3/t7?,8?,10?,11-/m0/s1
InChIKeyDVJJOXXIAYABOX-BYTLDJTHSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran?
The IUPAC name of (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran (CID 59986095) is (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran.
What is the SMILES notation for (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran?
The canonical SMILES for (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran is C=C1C(C)CCC2C(C)CO[C@@H]12.
What is the InChIKey of (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran?
The InChIKey is DVJJOXXIAYABOX-BYTLDJTHSA-N. The full InChI is InChI=1S/C11H18O/c1-7-4-5-10-8(2)6-12-11(10)9(7)3/h7-8,10-11H,3-6H2,1-2H3/t7?,8?,10?,11-/m0/s1.
What are the key properties of (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran?
(7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran has a molecular weight of 166.26 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3,6-dimethyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 59986095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).