(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one

C27H29F5O3S — CID 91026431

About (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one

(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one (PubChem CID 91026431) has the molecular formula C27H29F5O3S and a molecular weight of 528.58 g/mol. Its IUPAC name is (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one.

Molecular Properties

• Compound Name: (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
• PubChem CID: 91026431
• Molecular Formula: C27H29F5O3S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.18
• IUPAC Name: (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
• SMILES: CSc1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CC=C4CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C27H29F5O3S/c1-24-14-35-23(15-3-7-18(36-2)8-4-15)22-19-10-6-17(33)13-16(19)5-9-20(22)21(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-5,7-8,20-21,23,34H,6,9-14H2,1-2H3/t20?,21?,23-,24+,25+/m1/s1
• InChIKey: GWOFQCYHMTYNMS-FGEGPAHUSA-N
• XLogP: 6.82
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?

The IUPAC name of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one (CID 91026431) is (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one.

What is the SMILES notation for (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?

The canonical SMILES for (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one is CSc1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CC=C4CC(=O)CCC4=C32)cc1.

What is the InChIKey of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?

The InChIKey is GWOFQCYHMTYNMS-FGEGPAHUSA-N. The full InChI is InChI=1S/C27H29F5O3S/c1-24-14-35-23(15-3-7-18(36-2)8-4-15)22-19-10-6-17(33)13-16(19)5-9-20(22)21(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-5,7-8,20-21,23,34H,6,9-14H2,1-2H3/t20?,21?,23-,24+,25+/m1/s1.

What are the key properties of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one?

(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-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 (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one is sourced from PubChem (CID 91026431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).