benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate

C29H32O12 — CID 162694737

IUPACbenzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate
SMILESCC(=O)OC[C@H]1CC(Oc2ccc(C(=O)OCc3ccccc3)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H32O12/c1-16(30)36-15-22-13-25(27(39-18(3)32)28(40-19(4)33)26(22)38-17(2)31)41-24-11-10-21(12-23(24)34)29(35)37-14-20-8-6-5-7-9-20/h5-12,22,25-28,34H,13-15H2,1-4H3/t22-,25?,26+,27+,28+/m1/s1
InChIKeyOFTJMNUISKMZIR-UYELMTTASA-N
MW572.56 g/mol
LogP2.87
Rot. Bonds10

About benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate

benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate (PubChem CID 162694737) has the molecular formula C29H32O12 and a molecular weight of 572.56 g/mol. Its IUPAC name is benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate
PubChem CID162694737
Molecular FormulaC29H32O12
Molecular Weight572.56 g/mol
Exact Mass572.19
IUPAC Namebenzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate
SMILESCC(=O)OC[C@H]1CC(Oc2ccc(C(=O)OCc3ccccc3)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H32O12/c1-16(30)36-15-22-13-25(27(39-18(3)32)28(40-19(4)33)26(22)38-17(2)31)41-24-11-10-21(12-23(24)34)29(35)37-14-20-8-6-5-7-9-20/h5-12,22,25-28,34H,13-15H2,1-4H3/t22-,25?,26+,27+,28+/m1/s1
InChIKeyOFTJMNUISKMZIR-UYELMTTASA-N
XLogP2.87
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate with MolForge

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Related Compounds

[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate
CID 59294986
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
benzyl 4-acetylbenzoate
CID 590101
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate?
The IUPAC name of benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate (CID 162694737) is benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate.
What is the SMILES notation for benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate?
The canonical SMILES for benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate is CC(=O)OC[C@H]1CC(Oc2ccc(C(=O)OCc3ccccc3)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate?
The InChIKey is OFTJMNUISKMZIR-UYELMTTASA-N. The full InChI is InChI=1S/C29H32O12/c1-16(30)36-15-22-13-25(27(39-18(3)32)28(40-19(4)33)26(22)38-17(2)31)41-24-11-10-21(12-23(24)34)29(35)37-14-20-8-6-5-7-9-20/h5-12,22,25-28,34H,13-15H2,1-4H3/t22-,25?,26+,27+,28+/m1/s1.
What are the key properties of benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate?
benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate has a molecular weight of 572.56 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate is sourced from PubChem (CID 162694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).