benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate

C27H32O9 — CID 165053401

IUPACbenzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate
SMILESCC[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C27H32O9/c1-5-22-16(2)24(33-17(3)29)25(34-18(4)30)27(35-22)36-23-12-11-20(14-28)13-21(23)26(31)32-15-19-9-7-6-8-10-19/h6-13,16,22,24-25,27-28H,5,14-15H2,1-4H3/t16-,22+,24-,25+,27-/m0/s1
InChIKeySNQPKLATTXUTFY-KXXQNPHDSA-N
MW500.54 g/mol
LogP3.55
Rot. Bonds9

About benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate

benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate (PubChem CID 165053401) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate
PubChem CID165053401
Molecular FormulaC27H32O9
Molecular Weight500.54 g/mol
Exact Mass500.20
IUPAC Namebenzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate
SMILESCC[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C27H32O9/c1-5-22-16(2)24(33-17(3)29)25(34-18(4)30)27(35-22)36-23-12-11-20(14-28)13-21(23)26(31)32-15-19-9-7-6-8-10-19/h6-13,16,22,24-25,27-28H,5,14-15H2,1-4H3/t16-,22+,24-,25+,27-/m0/s1
InChIKeySNQPKLATTXUTFY-KXXQNPHDSA-N
XLogP3.55
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
[(3S,4S,6S)-5-acetyloxy-6-[(2S,4S,5S)-3-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-phenylmethoxyoxan-3-yl]oxy-3-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-methyloxan-4-yl]oxy-4-[(2S,4S,5R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 58283939
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885704
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid
CID 71261102
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid
CID 158304934
[(3S,6S)-3,4-diacetyloxy-6-[(2R,4S,5S)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905883
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate
CID 23577062

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate?
The IUPAC name of benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate (CID 165053401) is benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate.
What is the SMILES notation for benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate?
The canonical SMILES for benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate is CC[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate?
The InChIKey is SNQPKLATTXUTFY-KXXQNPHDSA-N. The full InChI is InChI=1S/C27H32O9/c1-5-22-16(2)24(33-17(3)29)25(34-18(4)30)27(35-22)36-23-12-11-20(14-28)13-21(23)26(31)32-15-19-9-7-6-8-10-19/h6-13,16,22,24-25,27-28H,5,14-15H2,1-4H3/t16-,22+,24-,25+,27-/m0/s1.
What are the key properties of benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate?
benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate has a molecular weight of 500.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 165053401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).