(10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one

C23H37NO2 — CID 143899703

IUPAC(10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
SMILESCCCCCCC(C)(C)c1cc(=O)c2c([nH]1)OC(C)(C)C1CCCC[C@H]21
InChIInChI=1S/C23H37NO2/c1-6-7-8-11-14-22(2,3)19-15-18(25)20-16-12-9-10-13-17(16)23(4,5)26-21(20)24-19/h15-17H,6-14H2,1-5H3,(H,24,25)/t16-,17?/m0/s1
InChIKeyJWKABNLBZLZAJV-BHWOMJMDSA-N
MW359.55 g/mol
LogP6.07
Rot. Bonds6

About (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one

(10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one (PubChem CID 143899703) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one.

Molecular Properties

Compound Name(10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
PubChem CID143899703
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name(10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
SMILESCCCCCCC(C)(C)c1cc(=O)c2c([nH]1)OC(C)(C)C1CCCC[C@H]21
InChIInChI=1S/C23H37NO2/c1-6-7-8-11-14-22(2,3)19-15-18(25)20-16-12-9-10-13-17(16)23(4,5)26-21(20)24-19/h15-17H,6-14H2,1-5H3,(H,24,25)/t16-,17?/m0/s1
InChIKeyJWKABNLBZLZAJV-BHWOMJMDSA-N
XLogP6.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one with MolForge

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Related Compounds

(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
CID 66773627
1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 90808602
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760

Frequently Asked Questions

What is the IUPAC name of (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
The IUPAC name of (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one (CID 143899703) is (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one.
What is the SMILES notation for (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
The canonical SMILES for (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one is CCCCCCC(C)(C)c1cc(=O)c2c([nH]1)OC(C)(C)C1CCCC[C@H]21.
What is the InChIKey of (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
The InChIKey is JWKABNLBZLZAJV-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H37NO2/c1-6-7-8-11-14-22(2,3)19-15-18(25)20-16-12-9-10-13-17(16)23(4,5)26-21(20)24-19/h15-17H,6-14H2,1-5H3,(H,24,25)/t16-,17?/m0/s1.
What are the key properties of (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one?
(10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one has a molecular weight of 359.55 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one is sourced from PubChem (CID 143899703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).