(8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one

C10H14O2 — CID 102350783

IUPAC(8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one
SMILESC[C@]12CCCC=C1CCC(=O)O2
InChIInChI=1S/C10H14O2/c1-10-7-3-2-4-8(10)5-6-9(11)12-10/h4H,2-3,5-7H2,1H3/t10-/m0/s1
InChIKeyASCXHKCIKGIRMA-JTQLQIEISA-N
MW166.22 g/mol
LogP2.19
Rot. Bonds

About (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one

(8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one (PubChem CID 102350783) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one.

Molecular Properties

Compound Name(8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one
PubChem CID102350783
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one
SMILESC[C@]12CCCC=C1CCC(=O)O2
InChIInChI=1S/C10H14O2/c1-10-7-3-2-4-8(10)5-6-9(11)12-10/h4H,2-3,5-7H2,1H3/t10-/m0/s1
InChIKeyASCXHKCIKGIRMA-JTQLQIEISA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexahydroisochromen-3-one
CID 12584786
rel-(4aR,8aS)-1,1,6-trimethyl-1,4,4a,7,8,8a-hexahydro-3H-isochromen-3-one
CID 639408
3,4,6,7,8,8a-Hexahydro-2H-1-benzopyran-2-one
CID 71423856
3,4,4a,5,6,8a-Hexahydrochromen-2-one
CID 12633607
(4aS,8aR)-3,4,4a,5,6,8a-hexahydrochromen-2-one
CID 70608789
8a-Methyl-3,4,7,8-tetrahydrochromene-2,6-dione
CID 85660114
8,10-Dimethyl-1-oxaspiro[5.5]undeca-7,10-diene-2,9-dione
CID 101516818
11-Methyl-1-oxaspiro[5.5]undeca-7,10-diene-2,9-dione
CID 101516820
(4aR,8aR)-1,1,6-trimethyl-4a,7,8,8a-tetrahydro-4H-isochromen-3-one
CID 21603097
(4aR,8aS)-1,1,6-trimethyl-4a,7,8,8a-tetrahydro-4H-isochromen-3-one
CID 22298147
1-Oxaspiro[5.5]undec-10-ene-2,4-dione
CID 19912103
5,9-Dimethyl-1-oxaspiro[5.5]undec-9-en-2-one
CID 20277703

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one?
The IUPAC name of (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one (CID 102350783) is (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one.
What is the SMILES notation for (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one?
The canonical SMILES for (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one is C[C@]12CCCC=C1CCC(=O)O2.
What is the InChIKey of (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one?
The InChIKey is ASCXHKCIKGIRMA-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O2/c1-10-7-3-2-4-8(10)5-6-9(11)12-10/h4H,2-3,5-7H2,1H3/t10-/m0/s1.
What are the key properties of (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one?
(8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-methyl-4,6,7,8-tetrahydro-3H-chromen-2-one is sourced from PubChem (CID 102350783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).