methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate

C21H18O4 — CID 56931553

IUPACmethyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](c2ccccc2)c2ccc3ccccc3c2O1
InChIInChI=1S/C21H18O4/c1-24-20(22)21(23)13-18(14-7-3-2-4-8-14)17-12-11-15-9-5-6-10-16(15)19(17)25-21/h2-12,18,23H,13H2,1H3/t18-,21+/m1/s1
InChIKeyJODNLPBMYWQSDK-NQIIRXRSSA-N
MW334.37 g/mol
LogP3.62
Rot. Bonds2

About methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate

methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate (PubChem CID 56931553) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
PubChem CID56931553
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namemethyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](c2ccccc2)c2ccc3ccccc3c2O1
InChIInChI=1S/C21H18O4/c1-24-20(22)21(23)13-18(14-7-3-2-4-8-14)17-12-11-15-9-5-6-10-16(15)19(17)25-21/h2-12,18,23H,13H2,1H3/t18-,21+/m1/s1
InChIKeyJODNLPBMYWQSDK-NQIIRXRSSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 11784013
methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 134944898
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914997
methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
CID 102491815
N-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-4-amine
CID 81480683
methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914999
2-methylidene-4-phenyl-3,4-dihydrobenzo[h]chromene
CID 59140304
methyl (2S,4R)-2-(hydroxymethyl)-1-methoxy-5-oxo-4-phenylpyrrolidine-2-carboxylate
CID 11594323
methyl (3R,5R)-5-methoxy-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 121003145

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate?
The IUPAC name of methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate (CID 56931553) is methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate is COC(=O)[C@]1(O)C[C@H](c2ccccc2)c2ccc3ccccc3c2O1.
What is the InChIKey of methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate?
The InChIKey is JODNLPBMYWQSDK-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H18O4/c1-24-20(22)21(23)13-18(14-7-3-2-4-8-14)17-12-11-15-9-5-6-10-16(15)19(17)25-21/h2-12,18,23H,13H2,1H3/t18-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate?
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate is sourced from PubChem (CID 56931553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).