benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate

C27H35NO10 — CID 166015472

IUPACbenzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate
SMILESCC(=O)NC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@@H]1C/C=C\CCC(=O)OCc1ccccc1
InChIInChI=1S/C27H35NO10/c1-17(29)28-25-22(13-9-6-10-14-24(33)35-15-21-11-7-5-8-12-21)38-23(16-34-18(2)30)26(36-19(3)31)27(25)37-20(4)32/h5-9,11-12,22-23,25-27H,10,13-16H2,1-4H3,(H,28,29)/b9-6-/t22-,23?,25?,26+,27-/m1/s1
InChIKeyNGPSMENWHHMZQC-XFBOOQGPSA-N
MW533.57 g/mol
LogP2.15
Rot. Bonds12

About benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate

benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate (PubChem CID 166015472) has the molecular formula C27H35NO10 and a molecular weight of 533.57 g/mol. Its IUPAC name is benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate.

Molecular Properties

Compound Namebenzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate
PubChem CID166015472
Molecular FormulaC27H35NO10
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC Namebenzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate
SMILESCC(=O)NC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@@H]1C/C=C\CCC(=O)OCc1ccccc1
InChIInChI=1S/C27H35NO10/c1-17(29)28-25-22(13-9-6-10-14-24(33)35-15-21-11-7-5-8-12-21)38-23(16-34-18(2)30)26(36-19(3)31)27(25)37-20(4)32/h5-9,11-12,22-23,25-27H,10,13-16H2,1-4H3,(H,28,29)/b9-6-/t22-,23?,25?,26+,27-/m1/s1
InChIKeyNGPSMENWHHMZQC-XFBOOQGPSA-N
XLogP2.15
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
CID 129148687
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101117592
[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134931096

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate?
The IUPAC name of benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate (CID 166015472) is benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate.
What is the SMILES notation for benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate?
The canonical SMILES for benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate is CC(=O)NC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@@H]1C/C=C\CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate?
The InChIKey is NGPSMENWHHMZQC-XFBOOQGPSA-N. The full InChI is InChI=1S/C27H35NO10/c1-17(29)28-25-22(13-9-6-10-14-24(33)35-15-21-11-7-5-8-12-21)38-23(16-34-18(2)30)26(36-19(3)31)27(25)37-20(4)32/h5-9,11-12,22-23,25-27H,10,13-16H2,1-4H3,(H,28,29)/b9-6-/t22-,23?,25?,26+,27-/m1/s1.
What are the key properties of benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate?
benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate has a molecular weight of 533.57 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate is sourced from PubChem (CID 166015472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).