2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one

C25H33NO3 — CID 90657799

IUPAC2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC12OC1(C)N(O)c1ccccc1C2=O
InChIInChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25-23(27)21-14-6-7-15-22(21)26(28)24(25,5)29-25/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
InChIKeyFORHHPRBEFTLRM-YEFHWUCQSA-N
MW395.54 g/mol
LogP6.37
Rot. Bonds8

About 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one

2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one (PubChem CID 90657799) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one.

Molecular Properties

Compound Name2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
PubChem CID90657799
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC12OC1(C)N(O)c1ccccc1C2=O
InChIInChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25-23(27)21-14-6-7-15-22(21)26(28)24(25,5)29-25/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
InChIKeyFORHHPRBEFTLRM-YEFHWUCQSA-N
XLogP6.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 46909958
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422854
(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 163027757
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
2-(4,8-dimethylnona-3,7-dienyl)-6-hydroxy-2,5-dimethyl-5H-pyrano[3,2-c]quinoline
CID 163150511
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)isoindole-1,3-dione
CID 68508915
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one?
The IUPAC name of 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one (CID 90657799) is 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one.
What is the SMILES notation for 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one?
The canonical SMILES for 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC12OC1(C)N(O)c1ccccc1C2=O.
What is the InChIKey of 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one?
The InChIKey is FORHHPRBEFTLRM-YEFHWUCQSA-N. The full InChI is InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25-23(27)21-14-6-7-15-22(21)26(28)24(25,5)29-25/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+.
What are the key properties of 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one?
2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one has a molecular weight of 395.54 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one is sourced from PubChem (CID 90657799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).