1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C23H28O11 — CID 67755747

IUPAC1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC(=CC(C)Cc1ccccc1)CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O
InChIInChI=1S/C23H28O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-7,10,13,15-17,24-25,32H,8-9,11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyKOZPGJFIEVANMC-UHFFFAOYSA-N
MW480.47 g/mol
LogP0.16
Rot. Bonds9

About 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67755747) has the molecular formula C23H28O11 and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID67755747
Molecular FormulaC23H28O11
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC(=CC(C)Cc1ccccc1)CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O
InChIInChI=1S/C23H28O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-7,10,13,15-17,24-25,32H,8-9,11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyKOZPGJFIEVANMC-UHFFFAOYSA-N
XLogP0.16
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67755747) is 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CC(=CC(C)Cc1ccccc1)CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O.
What is the InChIKey of 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is KOZPGJFIEVANMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-7,10,13,15-17,24-25,32H,8-9,11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 480.47 g/mol, XLogP of 0.16, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67755747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).