methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

C17H18O5 — CID 52951522

IUPACmethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(O)C[C@H](c2ccccc2)C2=C(CCCC2=O)O1
InChIInChI=1S/C17H18O5/c1-21-16(19)17(20)10-12(11-6-3-2-4-7-11)15-13(18)8-5-9-14(15)22-17/h2-4,6-7,12,20H,5,8-10H2,1H3/t12-,17?/m1/s1
InChIKeyMRZBVSLLCYKHHX-MTATWXBHSA-N
MW302.33 g/mol
LogP2.06
Rot. Bonds2

About methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (PubChem CID 52951522) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
PubChem CID52951522
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(O)C[C@H](c2ccccc2)C2=C(CCCC2=O)O1
InChIInChI=1S/C17H18O5/c1-21-16(19)17(20)10-12(11-6-3-2-4-7-11)15-13(18)8-5-9-14(15)22-17/h2-4,6-7,12,20H,5,8-10H2,1H3/t12-,17?/m1/s1
InChIKeyMRZBVSLLCYKHHX-MTATWXBHSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The IUPAC name of methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (CID 52951522) is methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.
What is the SMILES notation for methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The canonical SMILES for methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is COC(=O)C1(O)C[C@H](c2ccccc2)C2=C(CCCC2=O)O1.
What is the InChIKey of methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The InChIKey is MRZBVSLLCYKHHX-MTATWXBHSA-N. The full InChI is InChI=1S/C17H18O5/c1-21-16(19)17(20)10-12(11-6-3-2-4-7-11)15-13(18)8-5-9-14(15)22-17/h2-4,6-7,12,20H,5,8-10H2,1H3/t12-,17?/m1/s1.
What are the key properties of methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is sourced from PubChem (CID 52951522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).