(1S,2S,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

C27H29F5O3S — CID 45269951

IUPAC(1S,2S,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
SMILESCSc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=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/h3-4,7-8,13,20-21,23,34H,5-6,9-12,14H2,1-2H3/t20-,21-,23+,24-,25-/m0/s1
InChIKeyGCKMJAVBEKTJOI-XPVPTZRYSA-N
MW528.58 g/mol
LogP6.82
Rot. Bonds3

About (1S,2S,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

(1S,2S,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 (PubChem CID 45269951) has the molecular formula C27H29F5O3S and a molecular weight of 528.58 g/mol. Its IUPAC name is (1S,2S,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.

Molecular Properties

Compound Name(1S,2S,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
PubChem CID45269951
Molecular FormulaC27H29F5O3S
Molecular Weight528.58 g/mol
Exact Mass528.18
IUPAC Name(1S,2S,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
SMILESCSc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=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/h3-4,7-8,13,20-21,23,34H,5-6,9-12,14H2,1-2H3/t20-,21-,23+,24-,25-/m0/s1
InChIKeyGCKMJAVBEKTJOI-XPVPTZRYSA-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'}

Analyze (1S,2S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,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?
The IUPAC name of (1S,2S,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 (CID 45269951) is (1S,2S,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.
What is the SMILES notation for (1S,2S,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?
The canonical SMILES for (1S,2S,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 is CSc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (1S,2S,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?
The InChIKey is GCKMJAVBEKTJOI-XPVPTZRYSA-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/h3-4,7-8,13,20-21,23,34H,5-6,9-12,14H2,1-2H3/t20-,21-,23+,24-,25-/m0/s1.
What are the key properties of (1S,2S,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?
(1S,2S,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 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 (1S,2S,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 is sourced from PubChem (CID 45269951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).