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

C25H33NO11 — CID 10649712

About (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (PubChem CID 10649712) has the molecular formula C25H33NO11 and a molecular weight of 523.54 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• PubChem CID: 10649712
• Molecular Formula: C25H33NO11
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• SMILES: C=C(CC[C@]12O[C@H](CN)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C25H33NO11/c1-13(18(35-15(3)27)14(2)11-16-7-5-4-6-8-16)9-10-23-19(28)20(29)25(37-23,22(32)33)24(34,21(30)31)17(12-26)36-23/h4-8,14,17-20,28-29,34H,1,9-12,26H2,2-3H3,(H,30,31)(H,32,33)/t14-,17-,18-,19-,20-,23+,24-,25+/m1/s1
• InChIKey: HOBLRYONHCKQLD-OYIKLAANSA-N
• XLogP: -0.42
• TPSA: 206.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (CID 10649712) is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

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

The canonical SMILES for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is C=C(CC[C@]12O[C@H](CN)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.

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

The InChIKey is HOBLRYONHCKQLD-OYIKLAANSA-N. The full InChI is InChI=1S/C25H33NO11/c1-13(18(35-15(3)27)14(2)11-16-7-5-4-6-8-16)9-10-23-19(28)20(29)25(37-23,22(32)33)24(34,21(30)31)17(12-26)36-23/h4-8,14,17-20,28-29,34H,1,9-12,26H2,2-3H3,(H,30,31)(H,32,33)/t14-,17-,18-,19-,20-,23+,24-,25+/m1/s1.

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

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid has a molecular weight of 523.54 g/mol, XLogP of -0.42, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is sourced from PubChem (CID 10649712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).