(3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one

C14H16O2 — CID 15527235

IUPAC(3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one
SMILESCC(C)=C1C=C[C@@H]2OC3=C(C(=O)CCC3)[C@H]12
InChIInChI=1S/C14H16O2/c1-8(2)9-6-7-12-13(9)14-10(15)4-3-5-11(14)16-12/h6-7,12-13H,3-5H2,1-2H3/t12-,13+/m0/s1
InChIKeyUHSPGISUPZXNRE-QWHCGFSZSA-N
MW216.28 g/mol
LogP2.91
Rot. Bonds

About (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one

(3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one (PubChem CID 15527235) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one
PubChem CID15527235
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one
SMILESCC(C)=C1C=C[C@@H]2OC3=C(C(=O)CCC3)[C@H]12
InChIInChI=1S/C14H16O2/c1-8(2)9-6-7-12-13(9)14-10(15)4-3-5-11(14)16-12/h6-7,12-13H,3-5H2,1-2H3/t12-,13+/m0/s1
InChIKeyUHSPGISUPZXNRE-QWHCGFSZSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one?
The IUPAC name of (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one (CID 15527235) is (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one.
What is the SMILES notation for (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one?
The canonical SMILES for (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one is CC(C)=C1C=C[C@@H]2OC3=C(C(=O)CCC3)[C@H]12.
What is the InChIKey of (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one?
The InChIKey is UHSPGISUPZXNRE-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H16O2/c1-8(2)9-6-7-12-13(9)14-10(15)4-3-5-11(14)16-12/h6-7,12-13H,3-5H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one?
(3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one has a molecular weight of 216.28 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-1-propan-2-ylidene-5,6,7,8b-tetrahydro-3aH-cyclopenta[b][1]benzofuran-8-one is sourced from PubChem (CID 15527235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).