ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

C25H30O12 — CID 137395312

IUPACethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)O[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H30O12/c1-6-31-24(30)19(12-18-10-8-7-9-11-18)36-25-23(35-17(5)29)22(34-16(4)28)21(33-15(3)27)20(37-25)13-32-14(2)26/h7-12,20-23,25H,6,13H2,1-5H3/b19-12-/t20-,21?,22+,23-,25-/m1/s1
InChIKeyPJUCGJZCMHHXLZ-CHCWQCHKSA-N
MW522.50 g/mol
LogP1.69
Rot. Bonds10

About ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (PubChem CID 137395312) has the molecular formula C25H30O12 and a molecular weight of 522.50 g/mol. Its IUPAC name is ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
PubChem CID137395312
Molecular FormulaC25H30O12
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Nameethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)O[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C25H30O12/c1-6-31-24(30)19(12-18-10-8-7-9-11-18)36-25-23(35-17(5)29)22(34-16(4)28)21(33-15(3)27)20(37-25)13-32-14(2)26/h7-12,20-23,25H,6,13H2,1-5H3/b19-12-/t20-,21?,22+,23-,25-/m1/s1
InChIKeyPJUCGJZCMHHXLZ-CHCWQCHKSA-N
XLogP1.69
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 66980239
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 66980333
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (CID 137395312) is ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)O[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The InChIKey is PJUCGJZCMHHXLZ-CHCWQCHKSA-N. The full InChI is InChI=1S/C25H30O12/c1-6-31-24(30)19(12-18-10-8-7-9-11-18)36-25-23(35-17(5)29)22(34-16(4)28)21(33-15(3)27)20(37-25)13-32-14(2)26/h7-12,20-23,25H,6,13H2,1-5H3/b19-12-/t20-,21?,22+,23-,25-/m1/s1.
What are the key properties of ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate has a molecular weight of 522.50 g/mol, XLogP of 1.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 137395312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).