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

C35H48O14 — CID 10009873

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

(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10009873) has the molecular formula C35H48O14 and a molecular weight of 692.76 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 10009873
• Molecular Formula: C35H48O14
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.30
• IUPAC Name: (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-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)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,22?,26?,27+,28+,29+,33+,34+,35+/m0/s1
• InChIKey: QGBYFOLYEPZFML-IMHIOQRBSA-N
• XLogP: 3.11
• TPSA: 223.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10009873) is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

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

The canonical SMILES for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-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)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1.

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

The InChIKey is QGBYFOLYEPZFML-IMHIOQRBSA-N. The full InChI is InChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,22?,26?,27+,28+,29+,33+,34+,35+/m0/s1.

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

(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 692.76 g/mol, XLogP of 3.11, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10009873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).