[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate

C39H47NO11 — CID 163876235

IUPAC[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate
SMILESCCCc1cc(OC(C)=O)c([C@H]2CC(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O2)cc1Cc1ccc(/C=C/C(C)(C)C(=O)/N=C/C=O)cc1C
InChIInChI=1S/C39H47NO11/c1-9-10-30-20-33(48-25(4)43)32(34-21-35(49-26(5)44)37(50-27(6)45)36(51-34)22-47-24(3)42)19-31(30)18-29-12-11-28(17-23(29)2)13-14-39(7,8)38(46)40-15-16-41/h11-17,19-20,34-37H,9-10,18,21-22H2,1-8H3/b14-13+,40-15+/t34-,35?,36?,37+/m1/s1
InChIKeyPPCSJGHQHIHFSO-JOQVISIBSA-N
MW705.80 g/mol
LogP5.56
Rot. Bonds14

About [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate

[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate (PubChem CID 163876235) has the molecular formula C39H47NO11 and a molecular weight of 705.80 g/mol. Its IUPAC name is [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate
PubChem CID163876235
Molecular FormulaC39H47NO11
Molecular Weight705.80 g/mol
Exact Mass705.31
IUPAC Name[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate
SMILESCCCc1cc(OC(C)=O)c([C@H]2CC(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O2)cc1Cc1ccc(/C=C/C(C)(C)C(=O)/N=C/C=O)cc1C
InChIInChI=1S/C39H47NO11/c1-9-10-30-20-33(48-25(4)43)32(34-21-35(49-26(5)44)37(50-27(6)45)36(51-34)22-47-24(3)42)19-31(30)18-29-12-11-28(17-23(29)2)13-14-39(7,8)38(46)40-15-16-41/h11-17,19-20,34-37H,9-10,18,21-22H2,1-8H3/b14-13+,40-15+/t34-,35?,36?,37+/m1/s1
InChIKeyPPCSJGHQHIHFSO-JOQVISIBSA-N
XLogP5.56
TPSA160.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate
CID 101128167
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 57385458
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate (CID 163876235) is [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate is CCCc1cc(OC(C)=O)c([C@H]2CC(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O2)cc1Cc1ccc(/C=C/C(C)(C)C(=O)/N=C/C=O)cc1C.
What is the InChIKey of [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate?
The InChIKey is PPCSJGHQHIHFSO-JOQVISIBSA-N. The full InChI is InChI=1S/C39H47NO11/c1-9-10-30-20-33(48-25(4)43)32(34-21-35(49-26(5)44)37(50-27(6)45)36(51-34)22-47-24(3)42)19-31(30)18-29-12-11-28(17-23(29)2)13-14-39(7,8)38(46)40-15-16-41/h11-17,19-20,34-37H,9-10,18,21-22H2,1-8H3/b14-13+,40-15+/t34-,35?,36?,37+/m1/s1.
What are the key properties of [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate?
[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate has a molecular weight of 705.80 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163876235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).