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

C39H50O14 — CID 10327679

About (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10327679) has the molecular formula C39H50O14 and a molecular weight of 742.82 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 10327679
• Molecular Formula: C39H50O14
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.32
• IUPAC Name: (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES: C=C(CC[C@@]12O[C@H](C(=O)O)[C@@](OCCCCCCCCOc3ccccc3)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](O)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C39H50O14/c1-25(30(51-27(3)40)26(2)24-28-16-10-8-11-17-28)20-21-37-31(41)32(42)38(53-37,35(45)46)39(36(47)48,33(52-37)34(43)44)50-23-15-7-5-4-6-14-22-49-29-18-12-9-13-19-29/h8-13,16-19,26,30-33,41-42H,1,4-7,14-15,20-24H2,2-3H3,(H,43,44)(H,45,46)(H,47,48)/t26?,30?,31-,32-,33-,37-,38-,39-/m1/s1
• InChIKey: FYYQAUFNUWLPRI-QMAJIYQSSA-N
• XLogP: 4.15
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10327679) is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CC[C@@]12O[C@H](C(=O)O)[C@@](OCCCCCCCCOc3ccccc3)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](O)[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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The InChIKey is FYYQAUFNUWLPRI-QMAJIYQSSA-N. The full InChI is InChI=1S/C39H50O14/c1-25(30(51-27(3)40)26(2)24-28-16-10-8-11-17-28)20-21-37-31(41)32(42)38(53-37,35(45)46)39(36(47)48,33(52-37)34(43)44)50-23-15-7-5-4-6-14-22-49-29-18-12-9-13-19-29/h8-13,16-19,26,30-33,41-42H,1,4-7,14-15,20-24H2,2-3H3,(H,43,44)(H,45,46)(H,47,48)/t26?,30?,31-,32-,33-,37-,38-,39-/m1/s1.

What are the key properties of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 742.82 g/mol, XLogP of 4.15, 22 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)-6,7-dihydroxy-4-(8-phenoxyoctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10327679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).