methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate

C19H22O5 — CID 11002036

IUPACmethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C19H22O5/c1-18(2)10-14(20)16-13(12-7-5-4-6-8-12)9-19(22,17(21)23-3)24-15(16)11-18/h4-8,13,22H,9-11H2,1-3H3
InChIKeySYNLQFBQIZBCJW-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.70
Rot. Bonds2

About methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate

methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate (PubChem CID 11002036) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
PubChem CID11002036
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namemethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C19H22O5/c1-18(2)10-14(20)16-13(12-7-5-4-6-8-12)9-19(22,17(21)23-3)24-15(16)11-18/h4-8,13,22H,9-11H2,1-3H3
InChIKeySYNLQFBQIZBCJW-UHFFFAOYSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate with MolForge

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Related Compounds

ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 72666625
methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
CID 102491815
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 11784013
(2S,4R)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-7,7-dimethyl-2-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 1106078
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
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 (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
The IUPAC name of methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate (CID 11002036) is methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
The canonical SMILES for methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate is COC(=O)C1(O)CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
The InChIKey is SYNLQFBQIZBCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-18(2)10-14(20)16-13(12-7-5-4-6-8-12)9-19(22,17(21)23-3)24-15(16)11-18/h4-8,13,22H,9-11H2,1-3H3.
What are the key properties of methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate?
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate is sourced from PubChem (CID 11002036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).