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

C33H44O13 — CID 162985102

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

(1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 162985102) has the molecular formula C33H44O13 and a molecular weight of 648.70 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 162985102
• Molecular Formula: C33H44O13
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.28
• IUPAC Name: (1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES: C=C(CC[C@]12O[C@H](C(=O)O)[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@@H](O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C33H44O13/c1-6-18(2)16-19(3)12-13-23(34)44-26-25(36)31(15-14-20(4)24(35)21(5)17-22-10-8-7-9-11-22)45-27(28(37)38)32(43,29(39)40)33(26,46-31)30(41)42/h7-13,18-19,21,24-27,35-36,43H,4,6,14-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/t18-,19+,21+,24+,25+,26+,27+,31-,32+,33-/m0/s1
• InChIKey: YQJGFEMAMZRZOE-KNYGGSJZSA-N
• XLogP: 2.31
• TPSA: 217.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.70
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 162985102) is (1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

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

The canonical SMILES for (1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CC[C@]12O[C@H](C(=O)O)[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@@H](O)[C@H](C)Cc1ccccc1.

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

The InChIKey is YQJGFEMAMZRZOE-KNYGGSJZSA-N. The full InChI is InChI=1S/C33H44O13/c1-6-18(2)16-19(3)12-13-23(34)44-26-25(36)31(15-14-20(4)24(35)21(5)17-22-10-8-7-9-11-22)45-27(28(37)38)32(43,29(39)40)33(26,46-31)30(41)42/h7-13,18-19,21,24-27,35-36,43H,4,6,14-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/t18-,19+,21+,24+,25+,26+,27+,31-,32+,33-/m0/s1.

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

(1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 648.70 g/mol, XLogP of 2.31, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 162985102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).