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

C74H84F2O15S4 — CID 139191130

IUPACbis((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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.CCOCC
InChIInChI=1S/2C35H37FO7S2.C4H10O/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;1-3-5-4-2/h2*4-13,15-16,19-20,22-23,29,31-32,34H,14,17-18,21H2,1-3H3;3-4H2,1-2H3/t2*23-,29+,31-,32-,34-;/m11./s1
InChIKeyTWUQQTLMQDCBPZ-FDLJVIIHSA-N
MW1379.73 g/mol
LogP13.81
Rot. Bonds16

About 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

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 (PubChem CID 139191130) has the molecular formula C74H84F2O15S4 and a molecular weight of 1379.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis((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
PubChem CID139191130
Molecular FormulaC74H84F2O15S4
Molecular Weight1379.73 g/mol
Exact Mass1378.47
IUPAC Namebis((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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.CCOCC
InChIInChI=1S/2C35H37FO7S2.C4H10O/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;1-3-5-4-2/h2*4-13,15-16,19-20,22-23,29,31-32,34H,14,17-18,21H2,1-3H3;3-4H2,1-2H3/t2*23-,29+,31-,32-,34-;/m11./s1
InChIKeyTWUQQTLMQDCBPZ-FDLJVIIHSA-N
XLogP13.81
TPSA216.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.73
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

(3R,3aR)-4,4-bis(benzenesulfonyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one
CID 71663813
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
(3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one
CID 71661287
[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
CID 71661664
[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
CID 71661839
(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
(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one
CID 71662194
(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
(3R,3aR)-4,4-bis(benzenesulfonyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,5,6,7-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 71661473
(6R,7R)-8,8-bis(benzenesulfonyl)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(14),2,10,12-tetraen-4-one
CID 71661661
[2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate
CID 71663461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.CCOCC.
What is the InChIKey of 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?
The InChIKey is TWUQQTLMQDCBPZ-FDLJVIIHSA-N. The full InChI is InChI=1S/2C35H37FO7S2.C4H10O/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;1-3-5-4-2/h2*4-13,15-16,19-20,22-23,29,31-32,34H,14,17-18,21H2,1-3H3;3-4H2,1-2H3/t2*23-,29+,31-,32-,34-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1379.73 g/mol, XLogP of 13.81, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139191130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).