(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

C10H14O2 — CID 14734005

IUPAC(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESCC1=C2CC[C@@H](C)CC2OC1=O
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3/t6-,9?/m1/s1
InChIKeyVUVQBYIJRDUVHT-VJSCVCEBSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

About (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (PubChem CID 14734005) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.

Molecular Properties

Compound Name(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
PubChem CID14734005
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESCC1=C2CC[C@@H](C)CC2OC1=O
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3/t6-,9?/m1/s1
InChIKeyVUVQBYIJRDUVHT-VJSCVCEBSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The IUPAC name of (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (CID 14734005) is (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.
What is the SMILES notation for (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The canonical SMILES for (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is CC1=C2CC[C@@H](C)CC2OC1=O.
What is the InChIKey of (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The InChIKey is VUVQBYIJRDUVHT-VJSCVCEBSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3/t6-,9?/m1/s1.
What are the key properties of (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is sourced from PubChem (CID 14734005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).