7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid

C32H38O5S — CID 67625343

IUPAC7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid
SMILESCOc1ccc(C(C)=CC(CC(C)=CC(=O)O)S(=O)(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H38O5S/c1-21(12-31(33)34)11-28(38(35,36)27-7-5-4-6-8-27)13-22(2)26-9-10-30(37-3)29(17-26)32-18-23-14-24(19-32)16-25(15-23)20-32/h4-10,12-13,17,23-25,28H,11,14-16,18-20H2,1-3H3,(H,33,34)
InChIKeySYOONQATNPODIP-UHFFFAOYSA-N
MW534.72 g/mol
LogP6.83
Rot. Bonds9

About 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid

7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid (PubChem CID 67625343) has the molecular formula C32H38O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid.

Molecular Properties

Compound Name7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid
PubChem CID67625343
Molecular FormulaC32H38O5S
Molecular Weight534.72 g/mol
Exact Mass534.24
IUPAC Name7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid
SMILESCOc1ccc(C(C)=CC(CC(C)=CC(=O)O)S(=O)(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H38O5S/c1-21(12-31(33)34)11-28(38(35,36)27-7-5-4-6-8-27)13-22(2)26-9-10-30(37-3)29(17-26)32-18-23-14-24(19-32)16-25(15-23)20-32/h4-10,12-13,17,23-25,28H,11,14-16,18-20H2,1-3H3,(H,33,34)
InChIKeySYOONQATNPODIP-UHFFFAOYSA-N
XLogP6.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid?
The IUPAC name of 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid (CID 67625343) is 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid.
What is the SMILES notation for 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid?
The canonical SMILES for 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid is COc1ccc(C(C)=CC(CC(C)=CC(=O)O)S(=O)(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid?
The InChIKey is SYOONQATNPODIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O5S/c1-21(12-31(33)34)11-28(38(35,36)27-7-5-4-6-8-27)13-22(2)26-9-10-30(37-3)29(17-26)32-18-23-14-24(19-32)16-25(15-23)20-32/h4-10,12-13,17,23-25,28H,11,14-16,18-20H2,1-3H3,(H,33,34).
What are the key properties of 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid?
7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid has a molecular weight of 534.72 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-adamantyl)-4-methoxyphenyl]-5-(benzenesulfonyl)-3-methylocta-2,6-dienoic acid is sourced from PubChem (CID 67625343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).