9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one

C27H29F5O3S — CID 87450844

IUPAC9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one
SMILESCSc1ccc(C2CC3CC(=O)C4=C(C3(C)CO2)C(O)(C(F)(F)C(F)(F)F)CCC2CCC=C42)cc1
InChIInChI=1S/C27H29F5O3S/c1-24-14-35-21(16-6-8-18(36-2)9-7-16)13-17(24)12-20(33)22-19-5-3-4-15(19)10-11-25(34,23(22)24)26(28,29)27(30,31)32/h5-9,15,17,21,34H,3-4,10-14H2,1-2H3
InChIKeyLAHGJCNWJDLMRO-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.82
Rot. Bonds3

About 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one

9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one (PubChem CID 87450844) has the molecular formula C27H29F5O3S and a molecular weight of 528.58 g/mol. Its IUPAC name is 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one.

Molecular Properties

Compound Name9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one
PubChem CID87450844
Molecular FormulaC27H29F5O3S
Molecular Weight528.58 g/mol
Exact Mass528.18
IUPAC Name9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one
SMILESCSc1ccc(C2CC3CC(=O)C4=C(C3(C)CO2)C(O)(C(F)(F)C(F)(F)F)CCC2CCC=C42)cc1
InChIInChI=1S/C27H29F5O3S/c1-24-14-35-21(16-6-8-18(36-2)9-7-16)13-17(24)12-20(33)22-19-5-3-4-15(19)10-11-25(34,23(22)24)26(28,29)27(30,31)32/h5-9,15,17,21,34H,3-4,10-14H2,1-2H3
InChIKeyLAHGJCNWJDLMRO-UHFFFAOYSA-N
XLogP6.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one?
The IUPAC name of 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one (CID 87450844) is 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one.
What is the SMILES notation for 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one?
The canonical SMILES for 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one is CSc1ccc(C2CC3CC(=O)C4=C(C3(C)CO2)C(O)(C(F)(F)C(F)(F)F)CCC2CCC=C42)cc1.
What is the InChIKey of 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one?
The InChIKey is LAHGJCNWJDLMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5O3S/c1-24-14-35-21(16-6-8-18(36-2)9-7-16)13-17(24)12-20(33)22-19-5-3-4-15(19)10-11-25(34,23(22)24)26(28,29)27(30,31)32/h5-9,15,17,21,34H,3-4,10-14H2,1-2H3.
What are the key properties of 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one?
9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one has a molecular weight of 528.58 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-11-methyl-14-(4-methylsulfanylphenyl)-9-(1,1,2,2,2-pentafluoroethyl)-13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2-dien-18-one is sourced from PubChem (CID 87450844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).