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

C33H44O12 — CID 10532090

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

(1S,3S,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10532090) has the molecular formula C33H44O12 and a molecular weight of 632.70 g/mol. Its IUPAC name is (1S,3S,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 10532090
• Molecular Formula: C33H44O12
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.28
• IUPAC Name: (1S,3S,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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@@H](C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/C(C)CC(C)CC)[C@H]2O)C(O)C(C)Cc1ccccc1
• InChI: InChI=1S/C33H44O12/c1-6-18(2)16-19(3)12-13-23(34)43-28-27(36)32(15-14-20(4)25(35)21(5)17-22-10-8-7-9-11-22)44-26(30(39)40)24(29(37)38)33(28,45-32)31(41)42/h7-13,18-19,21,24-28,35-36H,4,6,14-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/b13-12+/t18?,19?,21?,24-,25?,26-,27+,28+,32-,33-/m0/s1
• InChIKey: BLYLLXAKVCZQCZ-SOIHKSQVSA-N
• XLogP: 3.20
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10532090) is (1S,3S,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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@@H](C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/C(C)CC(C)CC)[C@H]2O)C(O)C(C)Cc1ccccc1.

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

The InChIKey is BLYLLXAKVCZQCZ-SOIHKSQVSA-N. The full InChI is InChI=1S/C33H44O12/c1-6-18(2)16-19(3)12-13-23(34)43-28-27(36)32(15-14-20(4)25(35)21(5)17-22-10-8-7-9-11-22)44-26(30(39)40)24(29(37)38)33(28,45-32)31(41)42/h7-13,18-19,21,24-28,35-36H,4,6,14-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/b13-12+/t18?,19?,21?,24-,25?,26-,27+,28+,32-,33-/m0/s1.

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

(1S,3S,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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 632.70 g/mol, XLogP of 3.20, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R,5S,6R,7R)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-1-(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 10532090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).