methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

C18H14O7 — CID 46914999

IUPACmethyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)C1(O)C[C@H](c2ccco2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C18H14O7/c1-22-17(20)18(21)9-11(12-7-4-8-23-12)14-15(25-18)10-5-2-3-6-13(10)24-16(14)19/h2-8,11,21H,9H2,1H3/t11-,18?/m1/s1
InChIKeyAUQXRMWXCXNQDW-SSJGJQFISA-N
MW342.30 g/mol
LogP2.16
Rot. Bonds2

About methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (PubChem CID 46914999) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
PubChem CID46914999
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Namemethyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)C1(O)C[C@H](c2ccco2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C18H14O7/c1-22-17(20)18(21)9-11(12-7-4-8-23-12)14-15(25-18)10-5-2-3-6-13(10)24-16(14)19/h2-8,11,21H,9H2,1H3/t11-,18?/m1/s1
InChIKeyAUQXRMWXCXNQDW-SSJGJQFISA-N
XLogP2.16
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 134944898
methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914997
methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 11784013
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
methyl (2R,3R)-4-oxo-2-phenyl-2,3-dihydrofuro[3,2-c]chromene-3-carboxylate
CID 10782063
4-(furan-2-yl)-2-methyl-5-oxo-N-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxamide
CID 139230054
methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257851
13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
CID 102492856
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
(3R,4R)-4-(furan-2-yl)-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 7114899

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (CID 46914999) is methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is COC(=O)C1(O)C[C@H](c2ccco2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The InChIKey is AUQXRMWXCXNQDW-SSJGJQFISA-N. The full InChI is InChI=1S/C18H14O7/c1-22-17(20)18(21)9-11(12-7-4-8-23-12)14-15(25-18)10-5-2-3-6-13(10)24-16(14)19/h2-8,11,21H,9H2,1H3/t11-,18?/m1/s1.
What are the key properties of methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate has a molecular weight of 342.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 46914999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).