dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate

C36H34O10 — CID 11050415

IUPACdimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
SMILESCOC(=O)[C@H](C(=O)c1ccc(OCc2ccccc2)c(OC)c1)[C@@H](C(=O)OC)C(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C36H34O10/c1-41-29-19-25(15-17-27(29)45-21-23-11-7-5-8-12-23)33(37)31(35(39)43-3)32(36(40)44-4)34(38)26-16-18-28(30(20-26)42-2)46-22-24-13-9-6-10-14-24/h5-20,31-32H,21-22H2,1-4H3/t31-,32+
InChIKeyDPNTTXPGTIEESV-MEKGRNQZSA-N
MW626.66 g/mol
LogP5.51
Rot. Bonds15

About dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate

dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate (PubChem CID 11050415) has the molecular formula C36H34O10 and a molecular weight of 626.66 g/mol. Its IUPAC name is dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
PubChem CID11050415
Molecular FormulaC36H34O10
Molecular Weight626.66 g/mol
Exact Mass626.22
IUPAC Namedimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
SMILESCOC(=O)[C@H](C(=O)c1ccc(OCc2ccccc2)c(OC)c1)[C@@H](C(=O)OC)C(=O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C36H34O10/c1-41-29-19-25(15-17-27(29)45-21-23-11-7-5-8-12-23)33(37)31(35(39)43-3)32(36(40)44-4)34(38)26-16-18-28(30(20-26)42-2)46-22-24-13-9-6-10-14-24/h5-20,31-32H,21-22H2,1-4H3/t31-,32+
InChIKeyDPNTTXPGTIEESV-MEKGRNQZSA-N
XLogP5.51
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate 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

N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate
CID 90151087
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
CID 171379453
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate?
The IUPAC name of dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate (CID 11050415) is dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate?
The canonical SMILES for dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate is COC(=O)[C@H](C(=O)c1ccc(OCc2ccccc2)c(OC)c1)[C@@H](C(=O)OC)C(=O)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate?
The InChIKey is DPNTTXPGTIEESV-MEKGRNQZSA-N. The full InChI is InChI=1S/C36H34O10/c1-41-29-19-25(15-17-27(29)45-21-23-11-7-5-8-12-23)33(37)31(35(39)43-3)32(36(40)44-4)34(38)26-16-18-28(30(20-26)42-2)46-22-24-13-9-6-10-14-24/h5-20,31-32H,21-22H2,1-4H3/t31-,32+.
What are the key properties of dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate?
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate has a molecular weight of 626.66 g/mol, XLogP of 5.51, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate is sourced from PubChem (CID 11050415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).