(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate

C21H26O5 — CID 18287365

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate
SMILESCc1c(O)ccc2c(COC(=O)CCCC3CCCCC3)cc(=O)oc12
InChIInChI=1S/C21H26O5/c1-14-18(22)11-10-17-16(12-20(24)26-21(14)17)13-25-19(23)9-5-8-15-6-3-2-4-7-15/h10-12,15,22H,2-9,13H2,1H3
InChIKeyIYDLXTNZLKCVFF-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.60
Rot. Bonds6

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate (PubChem CID 18287365) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate
PubChem CID18287365
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate
SMILESCc1c(O)ccc2c(COC(=O)CCCC3CCCCC3)cc(=O)oc12
InChIInChI=1S/C21H26O5/c1-14-18(22)11-10-17-16(12-20(24)26-21(14)17)13-25-19(23)9-5-8-15-6-3-2-4-7-15/h10-12,15,22H,2-9,13H2,1H3
InChIKeyIYDLXTNZLKCVFF-UHFFFAOYSA-N
XLogP4.60
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
[7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methoxy]-8-methyl-2-oxochromen-4-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 98364352
[7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methoxy]-8-methyl-2-oxochromen-4-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 98364350
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846124
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906752
7-(cyclohexylmethoxy)-4-hydroxy-8-methylchromen-2-one
CID 54704163
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate (CID 18287365) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate is Cc1c(O)ccc2c(COC(=O)CCCC3CCCCC3)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate?
The InChIKey is IYDLXTNZLKCVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-14-18(22)11-10-17-16(12-20(24)26-21(14)17)13-25-19(23)9-5-8-15-6-3-2-4-7-15/h10-12,15,22H,2-9,13H2,1H3.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate has a molecular weight of 358.43 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate is sourced from PubChem (CID 18287365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).