(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran

C11H18O — CID 15939452

IUPAC(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran
SMILESCC1=CCC[C@H]2[C@H]1COC2(C)C
InChIInChI=1S/C11H18O/c1-8-5-4-6-10-9(8)7-12-11(10,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyHGRLFKVARIMZRT-UWVGGRQHSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds

About (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran

(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran (PubChem CID 15939452) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran
PubChem CID15939452
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran
SMILESCC1=CCC[C@H]2[C@H]1COC2(C)C
InChIInChI=1S/C11H18O/c1-8-5-4-6-10-9(8)7-12-11(10,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyHGRLFKVARIMZRT-UWVGGRQHSA-N
XLogP2.77
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 ≤ 52.77
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 (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran?
The IUPAC name of (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran (CID 15939452) is (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran.
What is the SMILES notation for (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran?
The canonical SMILES for (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran is CC1=CCC[C@H]2[C@H]1COC2(C)C.
What is the InChIKey of (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran?
The InChIKey is HGRLFKVARIMZRT-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18O/c1-8-5-4-6-10-9(8)7-12-11(10,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran?
(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran has a molecular weight of 166.26 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran is sourced from PubChem (CID 15939452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).