ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate

C23H22O6 — CID 134836762

IUPACethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)c2c(c3ccc(O)cc3oc2=O)CC1(C)O
InChIInChI=1S/C23H22O6/c1-3-28-22(26)20-18(13-7-5-4-6-8-13)19-16(12-23(20,2)27)15-10-9-14(24)11-17(15)29-21(19)25/h4-11,18,20,24,27H,3,12H2,1-2H3
InChIKeyXTGJTBLXALEHQW-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.12
Rot. Bonds3

About ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate

ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate (PubChem CID 134836762) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate
PubChem CID134836762
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Nameethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)c2c(c3ccc(O)cc3oc2=O)CC1(C)O
InChIInChI=1S/C23H22O6/c1-3-28-22(26)20-18(13-7-5-4-6-8-13)19-16(12-23(20,2)27)15-10-9-14(24)11-17(15)29-21(19)25/h4-11,18,20,24,27H,3,12H2,1-2H3
InChIKeyXTGJTBLXALEHQW-UHFFFAOYSA-N
XLogP3.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate with MolForge

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Related Compounds

ethyl 3-methoxy-9-methyl-6-oxo-7-phenyl-7,8-dihydrobenzo[c]chromene-8-carboxylate
CID 134836843
ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
CID 71461171
benzyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98467685
ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257855
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849
diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 7060146
3,7-dihydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 164598328
diethyl 4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 4993586
diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 41000057
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 3752724
ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124826611

Frequently Asked Questions

What is the IUPAC name of ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate?
The IUPAC name of ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate (CID 134836762) is ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate.
What is the SMILES notation for ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate?
The canonical SMILES for ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate is CCOC(=O)C1C(c2ccccc2)c2c(c3ccc(O)cc3oc2=O)CC1(C)O.
What is the InChIKey of ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate?
The InChIKey is XTGJTBLXALEHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-3-28-22(26)20-18(13-7-5-4-6-8-13)19-16(12-23(20,2)27)15-10-9-14(24)11-17(15)29-21(19)25/h4-11,18,20,24,27H,3,12H2,1-2H3.
What are the key properties of ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate?
ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,9-dihydroxy-9-methyl-6-oxo-7-phenyl-8,10-dihydro-7H-benzo[c]chromene-8-carboxylate is sourced from PubChem (CID 134836762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).