(3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one

C14H20O2 — CID 122546093

IUPAC(3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESC[C@@]1(C2CCCC2)OC(=O)C2=CCCC[C@@H]21
InChIInChI=1S/C14H20O2/c1-14(10-6-2-3-7-10)12-9-5-4-8-11(12)13(15)16-14/h8,10,12H,2-7,9H2,1H3/t12-,14-/m0/s1
InChIKeyLDVGEHGQZLICHN-JSGCOSHPSA-N
MW220.31 g/mol
LogP3.22
Rot. Bonds1

About (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one

(3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one (PubChem CID 122546093) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID122546093
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESC[C@@]1(C2CCCC2)OC(=O)C2=CCCC[C@@H]21
InChIInChI=1S/C14H20O2/c1-14(10-6-2-3-7-10)12-9-5-4-8-11(12)13(15)16-14/h8,10,12H,2-7,9H2,1H3/t12-,14-/m0/s1
InChIKeyLDVGEHGQZLICHN-JSGCOSHPSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one (CID 122546093) is (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one is C[C@@]1(C2CCCC2)OC(=O)C2=CCCC[C@@H]21.
What is the InChIKey of (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
The InChIKey is LDVGEHGQZLICHN-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H20O2/c1-14(10-6-2-3-7-10)12-9-5-4-8-11(12)13(15)16-14/h8,10,12H,2-7,9H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one?
(3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 122546093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).