[(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

C29H40F6O7S — CID 10722864

IUPAC[(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCOCOC([C@H](C)C(C(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(C)=O)CCC[C@]12C)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H40F6O7S/c1-17(21-13-14-22-23(42-19(3)36)12-9-15-26(21,22)4)24(37)25(43(38,39)20-10-7-6-8-11-20)18(2)27(28(30,31)32,29(33,34)35)41-16-40-5/h6-8,10-11,17-18,21-25,37H,9,12-16H2,1-5H3/t17-,18+,21+,22-,23-,24?,25?,26+/m0/s1
InChIKeyVNGAQTSEDFRFEF-GBBGIGGSSA-N
MW646.69 g/mol
LogP6.09
Rot. Bonds11

About [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

[(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (PubChem CID 10722864) has the molecular formula C29H40F6O7S and a molecular weight of 646.69 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
PubChem CID10722864
Molecular FormulaC29H40F6O7S
Molecular Weight646.69 g/mol
Exact Mass646.24
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCOCOC([C@H](C)C(C(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(C)=O)CCC[C@]12C)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H40F6O7S/c1-17(21-13-14-22-23(42-19(3)36)12-9-15-26(21,22)4)24(37)25(43(38,39)20-10-7-6-8-11-20)18(2)27(28(30,31)32,29(33,34)35)41-16-40-5/h6-8,10-11,17-18,21-25,37H,9,12-16H2,1-5H3/t17-,18+,21+,22-,23-,24?,25?,26+/m0/s1
InChIKeyVNGAQTSEDFRFEF-GBBGIGGSSA-N
XLogP6.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (CID 10722864) is [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is COCOC([C@H](C)C(C(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(C)=O)CCC[C@]12C)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The InChIKey is VNGAQTSEDFRFEF-GBBGIGGSSA-N. The full InChI is InChI=1S/C29H40F6O7S/c1-17(21-13-14-22-23(42-19(3)36)12-9-15-26(21,22)4)24(37)25(43(38,39)20-10-7-6-8-11-20)18(2)27(28(30,31)32,29(33,34)35)41-16-40-5/h6-8,10-11,17-18,21-25,37H,9,12-16H2,1-5H3/t17-,18+,21+,22-,23-,24?,25?,26+/m0/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
[(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate has a molecular weight of 646.69 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2S,5S)-4-(benzenesulfonyl)-7,7,7-trifluoro-3-hydroxy-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is sourced from PubChem (CID 10722864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).