2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid

C27H30O3 — CID 72681632

IUPAC2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
SMILESO=C(O)C1=CCC2CC3C(CCC(O)C=CC=Cc4ccccc4)C4C=CC1C2C43
InChIInChI=1S/C27H30O3/c28-19(9-5-4-8-17-6-2-1-3-7-17)11-13-20-21-14-15-22-23(27(29)30)12-10-18-16-24(20)26(21)25(18)22/h1-9,12,14-15,18-22,24-26,28H,10-11,13,16H2,(H,29,30)
InChIKeyROFUKMLUAVIQAH-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.11
Rot. Bonds7

About 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid

2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid (PubChem CID 72681632) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
PubChem CID72681632
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
SMILESO=C(O)C1=CCC2CC3C(CCC(O)C=CC=Cc4ccccc4)C4C=CC1C2C43
InChIInChI=1S/C27H30O3/c28-19(9-5-4-8-17-6-2-1-3-7-17)11-13-20-21-14-15-22-23(27(29)30)12-10-18-16-24(20)26(21)25(18)22/h1-9,12,14-15,18-22,24-26,28H,10-11,13,16H2,(H,29,30)
InChIKeyROFUKMLUAVIQAH-UHFFFAOYSA-N
XLogP5.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
The IUPAC name of 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid (CID 72681632) is 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
The canonical SMILES for 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid is O=C(O)C1=CCC2CC3C(CCC(O)C=CC=Cc4ccccc4)C4C=CC1C2C43.
What is the InChIKey of 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
The InChIKey is ROFUKMLUAVIQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c28-19(9-5-4-8-17-6-2-1-3-7-17)11-13-20-21-14-15-22-23(27(29)30)12-10-18-16-24(20)26(21)25(18)22/h1-9,12,14-15,18-22,24-26,28H,10-11,13,16H2,(H,29,30).
What are the key properties of 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid has a molecular weight of 402.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-7-phenylhepta-4,6-dienyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid is sourced from PubChem (CID 72681632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).