(3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one

C11H16O2 — CID 71396870

IUPAC(3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1=C(C)C[C@@]2(C)COC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7-4-9-10(12)13-6-11(9,3)5-8(7)2/h9H,4-6H2,1-3H3/t9-,11-/m0/s1
InChIKeyNSKURVUHJQVTDL-ONGXEEELSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds

About (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one

(3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 71396870) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
PubChem CID71396870
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1=C(C)C[C@@]2(C)COC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7-4-9-10(12)13-6-11(9,3)5-8(7)2/h9H,4-6H2,1-3H3/t9-,11-/m0/s1
InChIKeyNSKURVUHJQVTDL-ONGXEEELSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one (CID 71396870) is (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one is CC1=C(C)C[C@@]2(C)COC(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is NSKURVUHJQVTDL-ONGXEEELSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-9-10(12)13-6-11(9,3)5-8(7)2/h9H,4-6H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
(3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 71396870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).