(3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one

C15H20O3 — CID 162957679

IUPAC(3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one
SMILESCC(=O)C1=CC23OC(=O)[C@H](C)C2CC[C@@H](C)C3C1
InChIInChI=1S/C15H20O3/c1-8-4-5-12-9(2)14(17)18-15(12)7-11(10(3)16)6-13(8)15/h7-9,12-13H,4-6H2,1-3H3/t8-,9-,12?,13?,15?/m1/s1
InChIKeyVFLOLBPOQXTIRV-ZFYLLCPFSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds1

About (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one

(3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one (PubChem CID 162957679) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one
PubChem CID162957679
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one
SMILESCC(=O)C1=CC23OC(=O)[C@H](C)C2CC[C@@H](C)C3C1
InChIInChI=1S/C15H20O3/c1-8-4-5-12-9(2)14(17)18-15(12)7-11(10(3)16)6-13(8)15/h7-9,12-13H,4-6H2,1-3H3/t8-,9-,12?,13?,15?/m1/s1
InChIKeyVFLOLBPOQXTIRV-ZFYLLCPFSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one?
The IUPAC name of (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one (CID 162957679) is (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one.
What is the SMILES notation for (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one?
The canonical SMILES for (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one is CC(=O)C1=CC23OC(=O)[C@H](C)C2CC[C@@H](C)C3C1.
What is the InChIKey of (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one?
The InChIKey is VFLOLBPOQXTIRV-ZFYLLCPFSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-12-9(2)14(17)18-15(12)7-11(10(3)16)6-13(8)15/h7-9,12-13H,4-6H2,1-3H3/t8-,9-,12?,13?,15?/m1/s1.
What are the key properties of (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one?
(3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-8-acetyl-3,6-dimethyl-3a,4,5,6,6a,7-hexahydro-3H-cyclopenta[h][1]benzofuran-2-one is sourced from PubChem (CID 162957679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).