methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

C20H15ClO6 — CID 11784013

IUPACmethyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](c2ccccc2)c2c(c3cc(Cl)ccc3oc2=O)O1
InChIInChI=1S/C20H15ClO6/c1-25-19(23)20(24)10-14(11-5-3-2-4-6-11)16-17(27-20)13-9-12(21)7-8-15(13)26-18(16)22/h2-9,14,24H,10H2,1H3/t14-,20-/m1/s1
InChIKeyBCIIEDMNQCCCKH-JLTOFOAXSA-N
MW386.79 g/mol
LogP3.22
Rot. Bonds2

About methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (PubChem CID 11784013) has the molecular formula C20H15ClO6 and a molecular weight of 386.79 g/mol. Its IUPAC name is methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
PubChem CID11784013
Molecular FormulaC20H15ClO6
Molecular Weight386.79 g/mol
Exact Mass386.06
IUPAC Namemethyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](c2ccccc2)c2c(c3cc(Cl)ccc3oc2=O)O1
InChIInChI=1S/C20H15ClO6/c1-25-19(23)20(24)10-14(11-5-3-2-4-6-11)16-17(27-20)13-9-12(21)7-8-15(13)26-18(16)22/h2-9,14,24H,10H2,1H3/t14-,20-/m1/s1
InChIKeyBCIIEDMNQCCCKH-JLTOFOAXSA-N
XLogP3.22
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate with MolForge

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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 (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914999
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 10831062
2-chloro-8,9-dimethoxybenzo[c]chromen-6-one
CID 164686324
methyl (2R,3R)-4-oxo-2-phenyl-2,3-dihydrofuro[3,2-c]chromene-3-carboxylate
CID 10782063
8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781539
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
methyl 2-(5-chloro-3-phenyl-1-benzofuran-2-yl)acetate
CID 139660117
(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 99989931

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (CID 11784013) is methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is COC(=O)[C@@]1(O)C[C@H](c2ccccc2)c2c(c3cc(Cl)ccc3oc2=O)O1.
What is the InChIKey of methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The InChIKey is BCIIEDMNQCCCKH-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H15ClO6/c1-25-19(23)20(24)10-14(11-5-3-2-4-6-11)16-17(27-20)13-9-12(21)7-8-15(13)26-18(16)22/h2-9,14,24H,10H2,1H3/t14-,20-/m1/s1.
What are the key properties of methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate has a molecular weight of 386.79 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 11784013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).