(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-10,15-dien-14-one;methane;sulfane

C31H47F5O3S2 — CID 158331991

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-10,15-dien-14-one;methane;sulfane

(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-10,15-dien-14-one;methane;sulfane (PubChem CID 158331991) has the molecular formula C31H47F5O3S2 and a molecular weight of 626.84 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-10,15-dien-14-one;methane;sulfane.

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-10,15-dien-14-one;methane;sulfane
• PubChem CID: 158331991
• Molecular Formula: C31H47F5O3S2
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.29
• 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-10,15-dien-14-one;methane;sulfane
• SMILES: C.C.C.C.CSc1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.S
• InChI: InChI=1S/C27H29F5O3S.4CH4.H2S/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;;;;;/h3-4,7-8,13,20-21,23,34H,5-6,9-12,14H2,1-2H3;4*1H4;1H2/t20?,21?,23-,24+,25+;;;;;/m1...../s1
• InChIKey: GQCVMGNIZFZCNS-MUVOUZFNSA-N
• XLogP: 9.48
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	9.48
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-10,15-dien-14-one;methane;sulfane?

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-10,15-dien-14-one;methane;sulfane (CID 158331991) 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-10,15-dien-14-one;methane;sulfane.

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-10,15-dien-14-one;methane;sulfane?

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-10,15-dien-14-one;methane;sulfane is C.C.C.C.CSc1ccc([C@H]2OC[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.S.

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-10,15-dien-14-one;methane;sulfane?

The InChIKey is GQCVMGNIZFZCNS-MUVOUZFNSA-N. The full InChI is InChI=1S/C27H29F5O3S.4CH4.H2S/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;;;;;/h3-4,7-8,13,20-21,23,34H,5-6,9-12,14H2,1-2H3;4*1H4;1H2/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-10,15-dien-14-one;methane;sulfane?

(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-10,15-dien-14-one;methane;sulfane has a molecular weight of 626.84 g/mol, XLogP of 9.48, 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-10,15-dien-14-one;methane;sulfane is sourced from PubChem (CID 158331991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).