tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C52H74O14 — CID 11766328

IUPACtritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C52H74O14/c1-34(24-21-29-37-25-15-13-16-26-37)23-19-20-31-40(54)61-42-41(55)50(32-22-30-39(60-36(3)53)35(2)33-38-27-17-14-18-28-38)62-43(44(56)63-47(4,5)6)51(59,45(57)64-48(7,8)9)52(42,66-50)46(58)65-49(10,11)12/h13-19,23,25-28,34-35,39,41-43,55,59H,20-22,24,29-33H2,1-12H3/b23-19+/t34-,35+,39+,41+,42+,43+,50-,51+,52-/m0/s1
InChIKeyOAVGATDIZDVNFA-XXQCBHSZSA-N
MW923.15 g/mol
LogP7.86
Rot. Bonds20

About tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 11766328) has the molecular formula C52H74O14 and a molecular weight of 923.15 g/mol. Its IUPAC name is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID11766328
Molecular FormulaC52H74O14
Molecular Weight923.15 g/mol
Exact Mass922.51
IUPAC Nametritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C52H74O14/c1-34(24-21-29-37-25-15-13-16-26-37)23-19-20-31-40(54)61-42-41(55)50(32-22-30-39(60-36(3)53)35(2)33-38-27-17-14-18-28-38)62-43(44(56)63-47(4,5)6)51(59,45(57)64-48(7,8)9)52(42,66-50)46(58)65-49(10,11)12/h13-19,23,25-28,34-35,39,41-43,55,59H,20-22,24,29-33H2,1-12H3/b23-19+/t34-,35+,39+,41+,42+,43+,50-,51+,52-/m0/s1
InChIKeyOAVGATDIZDVNFA-XXQCBHSZSA-N
XLogP7.86
TPSA190.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.15
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 11766328) is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is CC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1.
What is the InChIKey of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is OAVGATDIZDVNFA-XXQCBHSZSA-N. The full InChI is InChI=1S/C52H74O14/c1-34(24-21-29-37-25-15-13-16-26-37)23-19-20-31-40(54)61-42-41(55)50(32-22-30-39(60-36(3)53)35(2)33-38-27-17-14-18-28-38)62-43(44(56)63-47(4,5)6)51(59,45(57)64-48(7,8)9)52(42,66-50)46(58)65-49(10,11)12/h13-19,23,25-28,34-35,39,41-43,55,59H,20-22,24,29-33H2,1-12H3/b23-19+/t34-,35+,39+,41+,42+,43+,50-,51+,52-/m0/s1.
What are the key properties of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 923.15 g/mol, XLogP of 7.86, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 11766328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).