[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C30H35NO7 — CID 159699608

IUPAC[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccc(C(c2ccc(OC)c(C)c2)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)cc1C
InChIInChI=1S/C30H35NO7/c1-17-14-21(8-10-24(17)35-5)27(22-9-11-25(36-6)18(2)15-22)20(4)38-30(34)19(3)16-23(32)28-29(33)26(37-7)12-13-31-28/h8-15,19-20,27,33H,16H2,1-7H3/t19-,20+/m1/s1
InChIKeyMXLKNAXFOQYCON-UXHICEINSA-N
MW521.61 g/mol
LogP5.40
Rot. Bonds11

About [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 159699608) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID159699608
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccc(C(c2ccc(OC)c(C)c2)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)cc1C
InChIInChI=1S/C30H35NO7/c1-17-14-21(8-10-24(17)35-5)27(22-9-11-25(36-6)18(2)15-22)20(4)38-30(34)19(3)16-23(32)28-29(33)26(37-7)12-13-31-28/h8-15,19-20,27,33H,16H2,1-7H3/t19-,20+/m1/s1
InChIKeyMXLKNAXFOQYCON-UXHICEINSA-N
XLogP5.40
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157110644
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
[(2S,3S)-3-(3,4-difluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162253224
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147851470
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 153088425
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate
CID 161450651
[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147093096
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 159699608) is [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccc(C(c2ccc(OC)c(C)c2)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)cc1C.
What is the InChIKey of [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is MXLKNAXFOQYCON-UXHICEINSA-N. The full InChI is InChI=1S/C30H35NO7/c1-17-14-21(8-10-24(17)35-5)27(22-9-11-25(36-6)18(2)15-22)20(4)38-30(34)19(3)16-23(32)28-29(33)26(37-7)12-13-31-28/h8-15,19-20,27,33H,16H2,1-7H3/t19-,20+/m1/s1.
What are the key properties of [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 521.61 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 159699608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).