(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium

C18H24NO3+ — CID 9256644

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
SMILESCc1c(O)ccc2c(C[NH2+][C@H]3CCCC[C@H]3C)cc(=O)oc12
InChIInChI=1S/C18H23NO3/c1-11-5-3-4-6-15(11)19-10-13-9-17(21)22-18-12(2)16(20)8-7-14(13)18/h7-9,11,15,19-20H,3-6,10H2,1-2H3/p+1/t11-,15+/m1/s1
InChIKeyRVCHBWXVIAOULA-ABAIWWIYSA-O
MW302.39 g/mol
LogP2.45
Rot. Bonds3

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium (PubChem CID 9256644) has the molecular formula C18H24NO3+ and a molecular weight of 302.39 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
PubChem CID9256644
Molecular FormulaC18H24NO3+
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
SMILESCc1c(O)ccc2c(C[NH2+][C@H]3CCCC[C@H]3C)cc(=O)oc12
InChIInChI=1S/C18H23NO3/c1-11-5-3-4-6-15(11)19-10-13-9-17(21)22-18-12(2)16(20)8-7-14(13)18/h7-9,11,15,19-20H,3-6,10H2,1-2H3/p+1/t11-,15+/m1/s1
InChIKeyRVCHBWXVIAOULA-ABAIWWIYSA-O
XLogP2.45
TPSA67.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
CID 7093583
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate
CID 18287365
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
(2R)-1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34930198
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337737
4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 6067540

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium (CID 9256644) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium is Cc1c(O)ccc2c(C[NH2+][C@H]3CCCC[C@H]3C)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium?
The InChIKey is RVCHBWXVIAOULA-ABAIWWIYSA-O. The full InChI is InChI=1S/C18H23NO3/c1-11-5-3-4-6-15(11)19-10-13-9-17(21)22-18-12(2)16(20)8-7-14(13)18/h7-9,11,15,19-20H,3-6,10H2,1-2H3/p+1/t11-,15+/m1/s1.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium has a molecular weight of 302.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 9256644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).