(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C23H28O12 — CID 162992442

About (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 162992442) has the molecular formula C23H28O12 and a molecular weight of 496.47 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 162992442
• Molecular Formula: C23H28O12
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.16
• IUPAC Name: (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES: C[C@H](/C=C(\CO)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)Cc1ccccc1
• InChI: InChI=1S/C23H28O12/c1-12(9-13-5-3-2-4-6-13)10-14(11-24)7-8-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h2-6,10,12,15-17,24-26,33H,7-9,11H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b14-10-/t12-,15+,16+,17+,21-,22+,23-/m0/s1
• InChIKey: NNOAULQCFAVIGM-DLQFKUPVSA-N
• XLogP: -0.87
• TPSA: 211.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The IUPAC name of (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 162992442) is (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

What is the SMILES notation for (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The canonical SMILES for (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C[C@H](/C=C(\CO)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)Cc1ccccc1.

What is the InChIKey of (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The InChIKey is NNOAULQCFAVIGM-DLQFKUPVSA-N. The full InChI is InChI=1S/C23H28O12/c1-12(9-13-5-3-2-4-6-13)10-14(11-24)7-8-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h2-6,10,12,15-17,24-26,33H,7-9,11H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b14-10-/t12-,15+,16+,17+,21-,22+,23-/m0/s1.

What are the key properties of (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 496.47 g/mol, XLogP of -0.87, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z,5S)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 162992442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).