benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate

C18H18O8 — CID 134268797

IUPACbenzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate
SMILESCCC(C(=O)OCc1ccccc1)C(=O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C18H18O8/c1-2-10(18(25)26-8-9-6-4-3-5-7-9)12(19)11-13(20)15(22)17(24)16(23)14(11)21/h3-7,10,20-24H,2,8H2,1H3
InChIKeyBYAJCTVKTNFRET-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.17
Rot. Bonds6

About benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate

benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate (PubChem CID 134268797) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate.

Molecular Properties

Compound Namebenzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate
PubChem CID134268797
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Namebenzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate
SMILESCCC(C(=O)OCc1ccccc1)C(=O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C18H18O8/c1-2-10(18(25)26-8-9-6-4-3-5-7-9)12(19)11-13(20)15(22)17(24)16(23)14(11)21/h3-7,10,20-24H,2,8H2,1H3
InChIKeyBYAJCTVKTNFRET-UHFFFAOYSA-N
XLogP2.17
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl (2S)-2-aminopropanoate
CID 726858
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
benzyl 2-(2,6-dimethoxybenzoyl)hexanoate
CID 87923533
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl 3,4-dimethylhexanoate
CID 123356915
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
benzyl 2-amino-3-hydroxypentanoate
CID 68991672

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate?
The IUPAC name of benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate (CID 134268797) is benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate.
What is the SMILES notation for benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate?
The canonical SMILES for benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate is CCC(C(=O)OCc1ccccc1)C(=O)c1c(O)c(O)c(O)c(O)c1O.
What is the InChIKey of benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate?
The InChIKey is BYAJCTVKTNFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-2-10(18(25)26-8-9-6-4-3-5-7-9)12(19)11-13(20)15(22)17(24)16(23)14(11)21/h3-7,10,20-24H,2,8H2,1H3.
What are the key properties of benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate?
benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate has a molecular weight of 362.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate is sourced from PubChem (CID 134268797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).