(4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

C10H14O2 — CID 101224249

IUPAC(4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=CCC[C@@H]2C(=O)OCC[C@@H]12
InChIInChI=1S/C10H14O2/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h3,8-9H,2,4-6H2,1H3/t8-,9-/m0/s1
InChIKeyXAFOLODZAJATFU-IUCAKERBSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds

About (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

(4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (PubChem CID 101224249) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
PubChem CID101224249
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=CCC[C@@H]2C(=O)OCC[C@@H]12
InChIInChI=1S/C10H14O2/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h3,8-9H,2,4-6H2,1H3/t8-,9-/m0/s1
InChIKeyXAFOLODZAJATFU-IUCAKERBSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (CID 101224249) is (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is CC1=CCC[C@@H]2C(=O)OCC[C@@H]12.
What is the InChIKey of (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is XAFOLODZAJATFU-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h3,8-9H,2,4-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
(4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-5-methyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 101224249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).