methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate

C19H18O5 — CID 24860019

IUPACmethyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2O)cc2c1OC[C@H](C)C2
InChIInChI=1S/C19H18O5/c1-11-7-13-8-12(17(21)14-5-3-4-6-16(14)20)9-15(19(22)23-2)18(13)24-10-11/h3-6,8-9,11,20H,7,10H2,1-2H3/t11-/m1/s1
InChIKeyLABBUMUYYYLCIC-LLVKDONJSA-N
MW326.35 g/mol
LogP2.98
Rot. Bonds3

About methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate

methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate (PubChem CID 24860019) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
PubChem CID24860019
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namemethyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2O)cc2c1OC[C@H](C)C2
InChIInChI=1S/C19H18O5/c1-11-7-13-8-12(17(21)14-5-3-4-6-16(14)20)9-15(19(22)23-2)18(13)24-10-11/h3-6,8-9,11,20H,7,10H2,1-2H3/t11-/m1/s1
InChIKeyLABBUMUYYYLCIC-LLVKDONJSA-N
XLogP2.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 141404727
1,3-dioxolan-2-one;methyl 2-hydroxybenzoate
CID 158443718
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 67374009
methyl 2-hydroxybenzoate;urea
CID 174888687
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
methyl 2-hydroxybenzoate;pyrimidine
CID 157250950
methyl 2-benzoyloxy-3-hydroxybenzoate
CID 68781973
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
The IUPAC name of methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate (CID 24860019) is methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate.
What is the SMILES notation for methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
The canonical SMILES for methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2O)cc2c1OC[C@H](C)C2.
What is the InChIKey of methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
The InChIKey is LABBUMUYYYLCIC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18O5/c1-11-7-13-8-12(17(21)14-5-3-4-6-16(14)20)9-15(19(22)23-2)18(13)24-10-11/h3-6,8-9,11,20H,7,10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 24860019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).