dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate

C52H68O20 — CID 172870243

IUPACdimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate
SMILESCOC(=O)CC[C@@H](Cc1cc(O)c(OC)c(OC)c1)[C@H](Cc1cc(O)c(OC)c(OC)c1)C(=O)OC.COC(=O)CC[C@H](Cc1cc(O)c(OC)c(OC)c1)[C@@H](Cc1cc(O)c(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/2C26H34O10/c2*1-31-21-13-15(11-19(27)24(21)34-4)9-17(7-8-23(29)33-3)18(26(30)36-6)10-16-12-20(28)25(35-5)22(14-16)32-2/h2*11-14,17-18,27-28H,7-10H2,1-6H3/t2*17-,18-/m10/s1
InChIKeyNMFVBXMYQDSOEA-PTQCACIQSA-N
MW1013.10 g/mol
LogP6.55
Rot. Bonds26

About dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate

dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate (PubChem CID 172870243) has the molecular formula C52H68O20 and a molecular weight of 1013.10 g/mol. Its IUPAC name is dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate
PubChem CID172870243
Molecular FormulaC52H68O20
Molecular Weight1013.10 g/mol
Exact Mass1012.43
IUPAC Namedimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate
SMILESCOC(=O)CC[C@@H](Cc1cc(O)c(OC)c(OC)c1)[C@H](Cc1cc(O)c(OC)c(OC)c1)C(=O)OC.COC(=O)CC[C@H](Cc1cc(O)c(OC)c(OC)c1)[C@@H](Cc1cc(O)c(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/2C26H34O10/c2*1-31-21-13-15(11-19(27)24(21)34-4)9-17(7-8-23(29)33-3)18(26(30)36-6)10-16-12-20(28)25(35-5)22(14-16)32-2/h2*11-14,17-18,27-28H,7-10H2,1-6H3/t2*17-,18-/m10/s1
InChIKeyNMFVBXMYQDSOEA-PTQCACIQSA-N
XLogP6.55
TPSA259.96 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.10
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate with MolForge

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Related Compounds

(2S,3S)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid
CID 172870240
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
2-(3-hydroxy-4,5-dimethoxyphenyl)ethylazanium
CID 86311037
methyl 2-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)acetate
CID 117357190
5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 146075484
N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]butanamide
CID 15341354
(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid
CID 172869248
5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid
CID 175274460
2-amino-3-(3,4,5-trimethoxyphenyl)propanamide
CID 116850909
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate?
The IUPAC name of dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate (CID 172870243) is dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate?
The canonical SMILES for dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate is COC(=O)CC[C@@H](Cc1cc(O)c(OC)c(OC)c1)[C@H](Cc1cc(O)c(OC)c(OC)c1)C(=O)OC.COC(=O)CC[C@H](Cc1cc(O)c(OC)c(OC)c1)[C@@H](Cc1cc(O)c(OC)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate?
The InChIKey is NMFVBXMYQDSOEA-PTQCACIQSA-N. The full InChI is InChI=1S/2C26H34O10/c2*1-31-21-13-15(11-19(27)24(21)34-4)9-17(7-8-23(29)33-3)18(26(30)36-6)10-16-12-20(28)25(35-5)22(14-16)32-2/h2*11-14,17-18,27-28H,7-10H2,1-6H3/t2*17-,18-/m10/s1.
What are the key properties of dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate?
dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate has a molecular weight of 1013.10 g/mol, XLogP of 6.55, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate is sourced from PubChem (CID 172870243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).