(3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one

C15H20O4 — CID 11242514

IUPAC(3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
SMILESCC1(C)CCC[C@@H]2C(=O)O[C@H](C3=CC(=O)OC3)C[C@H]21
InChIInChI=1S/C15H20O4/c1-15(2)5-3-4-10-11(15)7-12(19-14(10)17)9-6-13(16)18-8-9/h6,10-12H,3-5,7-8H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyPBCWIAUDNNFHNW-TUAOUCFPSA-N
MW264.32 g/mol
LogP2.23
Rot. Bonds1

About (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one

(3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one (PubChem CID 11242514) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one.

Molecular Properties

Compound Name(3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
PubChem CID11242514
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
SMILESCC1(C)CCC[C@@H]2C(=O)O[C@H](C3=CC(=O)OC3)C[C@H]21
InChIInChI=1S/C15H20O4/c1-15(2)5-3-4-10-11(15)7-12(19-14(10)17)9-6-13(16)18-8-9/h6,10-12H,3-5,7-8H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyPBCWIAUDNNFHNW-TUAOUCFPSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
The IUPAC name of (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one (CID 11242514) is (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one.
What is the SMILES notation for (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
The canonical SMILES for (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one is CC1(C)CCC[C@@H]2C(=O)O[C@H](C3=CC(=O)OC3)C[C@H]21.
What is the InChIKey of (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
The InChIKey is PBCWIAUDNNFHNW-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2)5-3-4-10-11(15)7-12(19-14(10)17)9-6-13(16)18-8-9/h6,10-12H,3-5,7-8H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
(3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one has a molecular weight of 264.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aS)-5,5-dimethyl-3-(5-oxo-2H-furan-3-yl)-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one is sourced from PubChem (CID 11242514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).