bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane

C76H92F2O15S4 — CID 139191129

IUPACbis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@@H]12.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/2C35H39FO7S2.C6H14O/c2*1-22(2)29-17-14-23(3)18-31(29)42-34-32-30(33(37)43-34)20-25-19-26(36)16-15-24(25)21-35(32,44(38,39)27-10-6-4-7-11-27)45(40,41)28-12-8-5-9-13-28;1-5(2)7-6(3)4/h2*4-13,15-16,19,22-23,29-32,34H,14,17-18,20-21H2,1-3H3;5-6H,1-4H3/t2*23-,29+,30+,31-,32-,34-;/m11./s1
InChIKeyCZWLNNAJZFNYCX-YZXLGREZSA-N
MW1411.82 g/mol
LogP14.14
Rot. Bonds16

About bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane

bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane (PubChem CID 139191129) has the molecular formula C76H92F2O15S4 and a molecular weight of 1411.82 g/mol. Its IUPAC name is bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane.

Molecular Properties

Compound Namebis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane
PubChem CID139191129
Molecular FormulaC76H92F2O15S4
Molecular Weight1411.82 g/mol
Exact Mass1410.53
IUPAC Namebis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@@H]12.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/2C35H39FO7S2.C6H14O/c2*1-22(2)29-17-14-23(3)18-31(29)42-34-32-30(33(37)43-34)20-25-19-26(36)16-15-24(25)21-35(32,44(38,39)27-10-6-4-7-11-27)45(40,41)28-12-8-5-9-13-28;1-5(2)7-6(3)4/h2*4-13,15-16,19,22-23,29-32,34H,14,17-18,20-21H2,1-3H3;5-6H,1-4H3/t2*23-,29+,30+,31-,32-,34-;/m11./s1
InChIKeyCZWLNNAJZFNYCX-YZXLGREZSA-N
XLogP14.14
TPSA216.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.82
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane with MolForge

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Related Compounds

bis((6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,11,13-tetraen-4-one);ethoxyethane
CID 139191130
(6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,11,13-tetraen-4-one
CID 71661840
(3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one
CID 71662197

Frequently Asked Questions

What is the IUPAC name of bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane?
The IUPAC name of bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane (CID 139191129) is bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane.
What is the SMILES notation for bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane?
The canonical SMILES for bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane is CC(C)OC(C)C.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@@H]12.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane?
The InChIKey is CZWLNNAJZFNYCX-YZXLGREZSA-N. The full InChI is InChI=1S/2C35H39FO7S2.C6H14O/c2*1-22(2)29-17-14-23(3)18-31(29)42-34-32-30(33(37)43-34)20-25-19-26(36)16-15-24(25)21-35(32,44(38,39)27-10-6-4-7-11-27)45(40,41)28-12-8-5-9-13-28;1-5(2)7-6(3)4/h2*4-13,15-16,19,22-23,29-32,34H,14,17-18,20-21H2,1-3H3;5-6H,1-4H3/t2*23-,29+,30+,31-,32-,34-;/m11./s1.
What are the key properties of bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane?
bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane has a molecular weight of 1411.82 g/mol, XLogP of 14.14, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one);2-propan-2-yloxypropane is sourced from PubChem (CID 139191129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).