dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate

C25H30O11 — CID 10323919

IUPACdimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate
SMILESCOC(=O)[C@H]([C@H](C=C1C=C(OC)C(=O)C(OC)=C1)C(=O)OC)[C@H](OC)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C25H30O11/c1-30-16-9-13(10-17(31-2)21(16)26)8-15(24(28)35-6)20(25(29)36-7)23(34-5)14-11-18(32-3)22(27)19(12-14)33-4/h8-12,15,20,23,27H,1-7H3/t15-,20+,23+/m0/s1
InChIKeyGGHIOHQECFNIKS-UYGSHGSRSA-N
MW506.50 g/mol
LogP2.24
Rot. Bonds11

About dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate

dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate (PubChem CID 10323919) has the molecular formula C25H30O11 and a molecular weight of 506.50 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate
PubChem CID10323919
Molecular FormulaC25H30O11
Molecular Weight506.50 g/mol
Exact Mass506.18
IUPAC Namedimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate
SMILESCOC(=O)[C@H]([C@H](C=C1C=C(OC)C(=O)C(OC)=C1)C(=O)OC)[C@H](OC)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C25H30O11/c1-30-16-9-13(10-17(31-2)21(16)26)8-15(24(28)35-6)20(25(29)36-7)23(34-5)14-11-18(32-3)22(27)19(12-14)33-4/h8-12,15,20,23,27H,1-7H3/t15-,20+,23+/m0/s1
InChIKeyGGHIOHQECFNIKS-UYGSHGSRSA-N
XLogP2.24
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate with MolForge

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Related Compounds

4-[(1S,2S)-2-hydroxy-1-methoxypropyl]-2,6-dimethoxyphenol
CID 122207108
4-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-4-hydroxy-2-(hydroxymethyl)butylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
CID 72826079
(2S)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 66513064
(2R)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 124634776
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
CID 171215382
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
2,6-dimethoxy-4-[(1R)-1-methoxyethyl]phenol
CID 155387777
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
CID 171312856
2,6-dimethoxy-4-propylidenecyclohexa-2,5-dien-1-one
CID 11084737
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate?
The IUPAC name of dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate (CID 10323919) is dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate is COC(=O)[C@H]([C@H](C=C1C=C(OC)C(=O)C(OC)=C1)C(=O)OC)[C@H](OC)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate?
The InChIKey is GGHIOHQECFNIKS-UYGSHGSRSA-N. The full InChI is InChI=1S/C25H30O11/c1-30-16-9-13(10-17(31-2)21(16)26)8-15(24(28)35-6)20(25(29)36-7)23(34-5)14-11-18(32-3)22(27)19(12-14)33-4/h8-12,15,20,23,27H,1-7H3/t15-,20+,23+/m0/s1.
What are the key properties of dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate?
dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate has a molecular weight of 506.50 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate is sourced from PubChem (CID 10323919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).