(1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

C40H58O14Si — CID 10259702

About (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

(1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (PubChem CID 10259702) has the molecular formula C40H58O14Si and a molecular weight of 790.98 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• PubChem CID: 10259702
• Molecular Formula: C40H58O14Si
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.36
• IUPAC Name: (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• SMILES: C=C(CC[C@@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C40H58O14Si/c1-10-24(2)22-25(3)16-17-30(42)52-33-32(43)38(19-18-26(4)31(51-28(6)41)27(5)23-29-14-12-11-13-15-29)53-34(35(44)50-20-21-55(7,8)9)39(49,36(45)46)40(33,54-38)37(47)48/h11-17,24-25,27,31-34,43,49H,4,10,18-23H2,1-3,5-9H3,(H,45,46)(H,47,48)/b17-16+/t24-,25+,27+,31?,32+,33+,34+,38+,39+,40+/m0/s1
• InChIKey: JSEIHYFGNQJZRY-ZVTXASJGSA-N
• XLogP: 4.68
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The IUPAC name of (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (CID 10259702) is (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

What is the SMILES notation for (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The canonical SMILES for (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is C=C(CC[C@@]12O[C@H](C(=O)OCC[Si](C)(C)C)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1.

What is the InChIKey of (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The InChIKey is JSEIHYFGNQJZRY-ZVTXASJGSA-N. The full InChI is InChI=1S/C40H58O14Si/c1-10-24(2)22-25(3)16-17-30(42)52-33-32(43)38(19-18-26(4)31(51-28(6)41)27(5)23-29-14-12-11-13-15-29)53-34(35(44)50-20-21-55(7,8)9)39(49,36(45)46)40(33,54-38)37(47)48/h11-17,24-25,27,31-34,43,49H,4,10,18-23H2,1-3,5-9H3,(H,45,46)(H,47,48)/b17-16+/t24-,25+,27+,31?,32+,33+,34+,38+,39+,40+/m0/s1.

What are the key properties of (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

(1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid has a molecular weight of 790.98 g/mol, XLogP of 4.68, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,5S,6R,7R)-1-[(5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(2-trimethylsilylethoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is sourced from PubChem (CID 10259702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).