9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C22H30O3 — CID 88828246

IUPAC9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCCCCCC(C)CCc1cc(O)c2c3c(c(=O)oc2c1)CC(C)C3
InChIInChI=1S/C22H30O3/c1-4-5-6-7-14(2)8-9-16-12-19(23)21-17-10-15(3)11-18(17)22(24)25-20(21)13-16/h12-15,23H,4-11H2,1-3H3
InChIKeyLHNMDDAYWRACJF-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.38
Rot. Bonds7

About 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 88828246) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID88828246
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCCCCCC(C)CCc1cc(O)c2c3c(c(=O)oc2c1)CC(C)C3
InChIInChI=1S/C22H30O3/c1-4-5-6-7-14(2)8-9-16-12-19(23)21-17-10-15(3)11-18(17)22(24)25-20(21)13-16/h12-15,23H,4-11H2,1-3H3
InChIKeyLHNMDDAYWRACJF-UHFFFAOYSA-N
XLogP5.38
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 10066105
3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 21409753
5,5-dimethyl-8-(3-methyloctyl)-1,2,3,4-tetrahydrochromeno[4,3-c]pyridin-10-ol
CID 70563792
2-ethyl-10-hydroxy-8-pentoxy-1,2,3,4-tetrahydrochromeno[4,3-b]pyridin-5-one
CID 10382035
3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one
CID 15128466
7-hydroxy-9-propylbenzo[c]chromen-6-one
CID 16754719
4-(3-methyloctyl)benzonitrile
CID 142102737
5-hexylbenzene-1,2,3-triol
CID 54026211
5-hydroxy-3-methyl-7-nitro-4-nonylchromen-2-one
CID 102236120
4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol
CID 136762836
15,19,21-trimethylheptatriacontane
CID 20837834
5,15,17-trimethylpentatriacontane
CID 172565406

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 88828246) is 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CCCCCC(C)CCc1cc(O)c2c3c(c(=O)oc2c1)CC(C)C3.
What is the InChIKey of 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is LHNMDDAYWRACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-4-5-6-7-14(2)8-9-16-12-19(23)21-17-10-15(3)11-18(17)22(24)25-20(21)13-16/h12-15,23H,4-11H2,1-3H3.
What are the key properties of 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 342.48 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 88828246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).