5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate

C20H17O6- — CID 7078069

IUPAC5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C20H18O6/c1-11-12(8-18(25-11)19(21)22)10-24-13-6-7-15-14-4-2-3-5-16(14)20(23)26-17(15)9-13/h6-9H,2-5,10H2,1H3,(H,21,22)/p-1
InChIKeyMYLCYXOJPQFBAU-UHFFFAOYSA-M
MW353.35 g/mol
LogP2.52
Rot. Bonds4

About 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate

5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate (PubChem CID 7078069) has the molecular formula C20H17O6- and a molecular weight of 353.35 g/mol. Its IUPAC name is 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
PubChem CID7078069
Molecular FormulaC20H17O6-
Molecular Weight353.35 g/mol
Exact Mass353.10
IUPAC Name5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C20H18O6/c1-11-12(8-18(25-11)19(21)22)10-24-13-6-7-15-14-4-2-3-5-16(14)20(23)26-17(15)9-13/h6-9H,2-5,10H2,1H3,(H,21,22)/p-1
InChIKeyMYLCYXOJPQFBAU-UHFFFAOYSA-M
XLogP2.52
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate with MolForge

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Related Compounds

7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2891561
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
CID 2349528
5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 1320902
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate?
The IUPAC name of 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate (CID 7078069) is 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate is Cc1oc(C(=O)[O-])cc1COc1ccc2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate?
The InChIKey is MYLCYXOJPQFBAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18O6/c1-11-12(8-18(25-11)19(21)22)10-24-13-6-7-15-14-4-2-3-5-16(14)20(23)26-17(15)9-13/h6-9H,2-5,10H2,1H3,(H,21,22)/p-1.
What are the key properties of 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate?
5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate has a molecular weight of 353.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 7078069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).