tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C51H82O14 — CID 10485976

About tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10485976) has the molecular formula C51H82O14 and a molecular weight of 919.20 g/mol. Its IUPAC name is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 10485976
• Molecular Formula: C51H82O14
• Molecular Weight: 919.20 g/mol
• Exact Mass: 918.57
• IUPAC Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• SMILES: C=C(CC[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](OCCC[C@@H](C)C[C@@H](C)CC)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C51H82O14/c1-19-32(2)30-33(3)24-23-29-58-40-39(60-48(16,17)57-18)49(28-27-34(4)38(59-36(6)52)35(5)31-37-25-21-20-22-26-37)61-41(42(53)62-45(7,8)9)50(56,43(54)63-46(10,11)12)51(40,65-49)44(55)64-47(13,14)15/h20-22,25-26,32-33,35,38-41,56H,4,19,23-24,27-31H2,1-3,5-18H3/t32-,33+,35?,38?,39+,40+,41+,49+,50+,51+/m0/s1
• InChIKey: UMXMHLXKPQEPMY-UNHQZZMMSA-N
• XLogP: 8.76
• TPSA: 171.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.20
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10485976) is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

What is the SMILES notation for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The canonical SMILES for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[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](OCCC[C@@H](C)C[C@@H](C)CC)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1.

What is the InChIKey of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is UMXMHLXKPQEPMY-UNHQZZMMSA-N. The full InChI is InChI=1S/C51H82O14/c1-19-32(2)30-33(3)24-23-29-58-40-39(60-48(16,17)57-18)49(28-27-34(4)38(59-36(6)52)35(5)31-37-25-21-20-22-26-37)61-41(42(53)62-45(7,8)9)50(56,43(54)63-46(10,11)12)51(40,65-49)44(55)64-47(13,14)15/h20-22,25-26,32-33,35,38-41,56H,4,19,23-24,27-31H2,1-3,5-18H3/t32-,33+,35?,38?,39+,40+,41+,49+,50+,51+/m0/s1.

What are the key properties of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 919.20 g/mol, XLogP of 8.76, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctoxy]-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10485976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).