(1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

C37H49F5O4S — CID 20583568

IUPAC(1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc3)C(c3ccc(OC4CCCCO4)cc3)C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C37H49F5O4S/c1-35-25-32(27-9-14-29(15-10-27)44-20-4-2-6-22-47-23-7-19-36(38,39)37(40,41)42)31(24-28(35)13-18-33(35)43)26-11-16-30(17-12-26)46-34-8-3-5-21-45-34/h9-12,14-17,28,31-34,43H,2-8,13,18-25H2,1H3/t28-,31?,32+,33-,34?,35-/m0/s1
InChIKeyLJFMCHKTQGOSEY-NCWUKVSUSA-N
MW684.85 g/mol
LogP10.29
Rot. Bonds15

About (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

(1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (PubChem CID 20583568) has the molecular formula C37H49F5O4S and a molecular weight of 684.85 g/mol. Its IUPAC name is (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
PubChem CID20583568
Molecular FormulaC37H49F5O4S
Molecular Weight684.85 g/mol
Exact Mass684.33
IUPAC Name(1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc3)C(c3ccc(OC4CCCCO4)cc3)C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C37H49F5O4S/c1-35-25-32(27-9-14-29(15-10-27)44-20-4-2-6-22-47-23-7-19-36(38,39)37(40,41)42)31(24-28(35)13-18-33(35)43)26-11-16-30(17-12-26)46-34-8-3-5-21-45-34/h9-12,14-17,28,31-34,43H,2-8,13,18-25H2,1H3/t28-,31?,32+,33-,34?,35-/m0/s1
InChIKeyLJFMCHKTQGOSEY-NCWUKVSUSA-N
XLogP10.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The IUPAC name of (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (CID 20583568) is (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.
What is the SMILES notation for (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The canonical SMILES for (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is C[C@]12C[C@H](c3ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc3)C(c3ccc(OC4CCCCO4)cc3)C[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The InChIKey is LJFMCHKTQGOSEY-NCWUKVSUSA-N. The full InChI is InChI=1S/C37H49F5O4S/c1-35-25-32(27-9-14-29(15-10-27)44-20-4-2-6-22-47-23-7-19-36(38,39)37(40,41)42)31(24-28(35)13-18-33(35)43)26-11-16-30(17-12-26)46-34-8-3-5-21-45-34/h9-12,14-17,28,31-34,43H,2-8,13,18-25H2,1H3/t28-,31?,32+,33-,34?,35-/m0/s1.
What are the key properties of (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
(1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol has a molecular weight of 684.85 g/mol, XLogP of 10.29, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5R,6S,7aS)-7a-methyl-5-[4-(oxan-2-yloxy)phenyl]-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is sourced from PubChem (CID 20583568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).