[(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate

C19H20O4S — CID 139026147

IUPAC[(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC/C=C1\c2ccccc2CC(O)c2ccccc21
InChIInChI=1S/C19H20O4S/c1-24(21,22)23-12-6-11-16-15-8-3-2-7-14(15)13-19(20)18-10-5-4-9-17(16)18/h2-5,7-11,19-20H,6,12-13H2,1H3/b16-11+
InChIKeyKDMMWEQUIOANOP-LFIBNONCSA-N
MW344.43 g/mol
LogP3.07
Rot. Bonds4

About [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate

[(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate (PubChem CID 139026147) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate.

Molecular Properties

Compound Name[(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate
PubChem CID139026147
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name[(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC/C=C1\c2ccccc2CC(O)c2ccccc21
InChIInChI=1S/C19H20O4S/c1-24(21,22)23-12-6-11-16-15-8-3-2-7-14(15)13-19(20)18-10-5-4-9-17(16)18/h2-5,7-11,19-20H,6,12-13H2,1H3/b16-11+
InChIKeyKDMMWEQUIOANOP-LFIBNONCSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate?
The IUPAC name of [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate (CID 139026147) is [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate.
What is the SMILES notation for [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate?
The canonical SMILES for [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate is CS(=O)(=O)OCC/C=C1\c2ccccc2CC(O)c2ccccc21.
What is the InChIKey of [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate?
The InChIKey is KDMMWEQUIOANOP-LFIBNONCSA-N. The full InChI is InChI=1S/C19H20O4S/c1-24(21,22)23-12-6-11-16-15-8-3-2-7-14(15)13-19(20)18-10-5-4-9-17(16)18/h2-5,7-11,19-20H,6,12-13H2,1H3/b16-11+.
What are the key properties of [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate?
[(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate has a molecular weight of 344.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate is sourced from PubChem (CID 139026147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).