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

C15H20O3 — CID 14705522

IUPAC(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
SMILESCC1(C)CCC[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@H]21
InChIInChI=1S/C15H20O3/c1-15(2)6-3-4-11-12(15)8-13(18-14(11)16)10-5-7-17-9-10/h5,7,9,11-13H,3-4,6,8H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyFFADPQLZGWESJY-AVGNSLFASA-N
MW248.32 g/mol
LogP3.71
Rot. Bonds1

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

(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one (PubChem CID 14705522) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
PubChem CID14705522
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
SMILESCC1(C)CCC[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@H]21
InChIInChI=1S/C15H20O3/c1-15(2)6-3-4-11-12(15)8-13(18-14(11)16)10-5-7-17-9-10/h5,7,9,11-13H,3-4,6,8H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyFFADPQLZGWESJY-AVGNSLFASA-N
XLogP3.71
TPSA39.44 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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
The IUPAC name of (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one (CID 14705522) is (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one.
What is the SMILES notation for (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
The canonical SMILES for (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one is CC1(C)CCC[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@H]21.
What is the InChIKey of (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
The InChIKey is FFADPQLZGWESJY-AVGNSLFASA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2)6-3-4-11-12(15)8-13(18-14(11)16)10-5-7-17-9-10/h5,7,9,11-13H,3-4,6,8H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one?
(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one has a molecular weight of 248.32 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one is sourced from PubChem (CID 14705522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).