[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate

C44H52O22 — CID 23243275

About [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate

[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 23243275) has the molecular formula C44H52O22 and a molecular weight of 932.88 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 23243275
• Molecular Formula: C44H52O22
• Molecular Weight: 932.88 g/mol
• Exact Mass: 932.30
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]4O[C@]4(COC(=O)/C=C/c4ccccc4)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C44H52O22/c1-20-33(57-22(3)46)36(59-24(5)48)38(61-26(7)50)42(56-20)64-34-29-16-17-53-41(32(29)44(40(34)66-44)19-55-31(52)15-14-28-12-10-9-11-13-28)65-43-39(62-27(8)51)37(60-25(6)49)35(58-23(4)47)30(63-43)18-54-21(2)45/h9-17,20,29-30,32-43H,18-19H2,1-8H3/b15-14+/t20-,29+,30+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44+/m0/s1
• InChIKey: YIGOSENSIAGSRY-KLOJSMLBSA-N
• XLogP: 1.52
• TPSA: 269.08 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.88
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 23243275) is [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]4O[C@]4(COC(=O)/C=C/c4ccccc4)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate?

The InChIKey is YIGOSENSIAGSRY-KLOJSMLBSA-N. The full InChI is InChI=1S/C44H52O22/c1-20-33(57-22(3)46)36(59-24(5)48)38(61-26(7)50)42(56-20)64-34-29-16-17-53-41(32(29)44(40(34)66-44)19-55-31(52)15-14-28-12-10-9-11-13-28)65-43-39(62-27(8)51)37(60-25(6)49)35(58-23(4)47)30(63-43)18-54-21(2)45/h9-17,20,29-30,32-43H,18-19H2,1-8H3/b15-14+/t20-,29+,30+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44+/m0/s1.

What are the key properties of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate?

[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 932.88 g/mol, XLogP of 1.52, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 23243275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).