methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate

C21H24O7 — CID 44559102

IUPACmethyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate
SMILESCCc1c(C)cc2c(c1O)C(=O)C1OC(C)(C(=O)OC)C(=O)C(C)(C)C1C2=O
InChIInChI=1S/C21H24O7/c1-7-10-9(2)8-11-12(14(10)22)16(24)17-13(15(11)23)20(3,4)18(25)21(5,28-17)19(26)27-6/h8,13,17,22H,7H2,1-6H3
InChIKeyOHWPXNCKGWEEQM-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.18
Rot. Bonds2

About methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate

methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate (PubChem CID 44559102) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate
PubChem CID44559102
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Namemethyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate
SMILESCCc1c(C)cc2c(c1O)C(=O)C1OC(C)(C(=O)OC)C(=O)C(C)(C)C1C2=O
InChIInChI=1S/C21H24O7/c1-7-10-9(2)8-11-12(14(10)22)16(24)17-13(15(11)23)20(3,4)18(25)21(5,28-17)19(26)27-6/h8,13,17,22H,7H2,1-6H3
InChIKeyOHWPXNCKGWEEQM-UHFFFAOYSA-N
XLogP2.18
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate?
The IUPAC name of methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate (CID 44559102) is methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate.
What is the SMILES notation for methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate?
The canonical SMILES for methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate is CCc1c(C)cc2c(c1O)C(=O)C1OC(C)(C(=O)OC)C(=O)C(C)(C)C1C2=O.
What is the InChIKey of methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate?
The InChIKey is OHWPXNCKGWEEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-7-10-9(2)8-11-12(14(10)22)16(24)17-13(15(11)23)20(3,4)18(25)21(5,28-17)19(26)27-6/h8,13,17,22H,7H2,1-6H3.
What are the key properties of methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate?
methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate is sourced from PubChem (CID 44559102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).