(7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate

C22H24O4 — CID 4040251

IUPAC(7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
SMILESCc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C22H24O4/c1-13-2-3-18-17(8-20(23)26-19(18)4-13)12-25-21(24)22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,14-16H,5-7,9-12H2,1H3
InChIKeySFSJWSHMILMDFJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.36
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate (PubChem CID 4040251) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
PubChem CID4040251
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
SMILESCc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C22H24O4/c1-13-2-3-18-17(8-20(23)26-19(18)4-13)12-25-21(24)22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,14-16H,5-7,9-12H2,1H3
InChIKeySFSJWSHMILMDFJ-UHFFFAOYSA-N
XLogP4.36
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 9830426
6-Methoxy-3-(4-methylphenyl)coumarin
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(1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10529172
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10839380
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11799745
6-Methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one
CID 71682796
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CID 44572096
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CID 71506995
3-[4-[(3-Fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
CID 78425909
(E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
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9-Acetoxy-8,10-Dehydrothymol 3-O-Tiglate
CID 10869933
[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate
CID 67859396

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate (CID 4040251) is (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate is Cc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
The InChIKey is SFSJWSHMILMDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-13-2-3-18-17(8-20(23)26-19(18)4-13)12-25-21(24)22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,14-16H,5-7,9-12H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate is sourced from PubChem (CID 4040251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).