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

C35H46O13 — CID 10842203

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

(1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10842203) has the molecular formula C35H46O13 and a molecular weight of 674.74 g/mol. Its IUPAC name is (1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 10842203
• Molecular Formula: C35H46O13
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.29
• IUPAC Name: (1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-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(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C35H46O13/c1-7-19(2)17-20(3)13-14-25(37)46-30-29(38)34(47-28(32(41)42)26(31(39)40)35(30,48-34)33(43)44)16-15-21(4)27(45-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-30,38H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19?,20?,22?,26-,27?,28+,29-,30-,34+,35+/m1/s1
• InChIKey: AVPPLLBHFQEYFW-YZOXUVICSA-N
• XLogP: 3.77
• TPSA: 203.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
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,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The IUPAC name of (1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10842203) is (1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

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

The canonical SMILES for (1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-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(OC(C)=O)C(C)Cc1ccccc1.

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

The InChIKey is AVPPLLBHFQEYFW-YZOXUVICSA-N. The full InChI is InChI=1S/C35H46O13/c1-7-19(2)17-20(3)13-14-25(37)46-30-29(38)34(47-28(32(41)42)26(31(39)40)35(30,48-34)33(43)44)16-15-21(4)27(45-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-30,38H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19?,20?,22?,26-,27?,28+,29-,30-,34+,35+/m1/s1.

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

(1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 674.74 g/mol, XLogP of 3.77, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E)-4,6-dimethyloct-2-enoyl]oxy-7-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10842203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).