[(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate

C30H34O9 — CID 11191919

IUPAC[(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCOc1cc(OC)c([C@@H](OC(=O)[C@@H](OC)c2ccccc2)[C@H](C)OC(=O)[C@@H](OC)c2ccccc2)cc1OC
InChIInChI=1S/C30H34O9/c1-19(38-29(31)27(36-5)20-13-9-7-10-14-20)26(22-17-24(34-3)25(35-4)18-23(22)33-2)39-30(32)28(37-6)21-15-11-8-12-16-21/h7-19,26-28H,1-6H3/t19-,26-,27-,28-/m0/s1
InChIKeyXVTDAUGPPLVXFA-WBPCDWGQSA-N
MW538.59 g/mol
LogP5.00
Rot. Bonds13

About [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate

[(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 11191919) has the molecular formula C30H34O9 and a molecular weight of 538.59 g/mol. Its IUPAC name is [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate
PubChem CID11191919
Molecular FormulaC30H34O9
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name[(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCOc1cc(OC)c([C@@H](OC(=O)[C@@H](OC)c2ccccc2)[C@H](C)OC(=O)[C@@H](OC)c2ccccc2)cc1OC
InChIInChI=1S/C30H34O9/c1-19(38-29(31)27(36-5)20-13-9-7-10-14-20)26(22-17-24(34-3)25(35-4)18-23(22)33-2)39-30(32)28(37-6)21-15-11-8-12-16-21/h7-19,26-28H,1-6H3/t19-,26-,27-,28-/m0/s1
InChIKeyXVTDAUGPPLVXFA-WBPCDWGQSA-N
XLogP5.00
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate
CID 11295622
[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
CID 10066387
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401
1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene
CID 61083307
[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
CID 11418945
1-phenyl-2-(2,4,5-trimethoxyphenyl)propan-1-one
CID 69180019
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-methoxy-2-phenylacetate
CID 97191713
benzhydryl (2S)-2-(2-methoxyphenyl)propanoate
CID 156776599
1-[4-(difluoromethoxy)phenyl]ethyl 2-methoxy-2-phenylacetate
CID 60589371
1-phenyl-2,2-bis(2,4,5-trimethoxyphenyl)ethanone
CID 102130083
2-methoxy-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 162953882
CID 59883683
CID 59883683

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate (CID 11191919) is [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate is COc1cc(OC)c([C@@H](OC(=O)[C@@H](OC)c2ccccc2)[C@H](C)OC(=O)[C@@H](OC)c2ccccc2)cc1OC.
What is the InChIKey of [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is XVTDAUGPPLVXFA-WBPCDWGQSA-N. The full InChI is InChI=1S/C30H34O9/c1-19(38-29(31)27(36-5)20-13-9-7-10-14-20)26(22-17-24(34-3)25(35-4)18-23(22)33-2)39-30(32)28(37-6)21-15-11-8-12-16-21/h7-19,26-28H,1-6H3/t19-,26-,27-,28-/m0/s1.
What are the key properties of [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate?
[(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 538.59 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(2S)-2-methoxy-2-phenylacetyl]oxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 11191919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).