(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

C35H39FO7S2 — CID 71662197

IUPAC(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
SMILESCC(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/C35H39FO7S2/c1-22(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/h4-13,15-16,19,22-23,29-32,34H,14,17-18,20-21H2,1-3H3/t23-,29+,30+,31-,32-,34-/m1/s1
InChIKeyFBZMDVWTFMWMNT-BZZSZDRRSA-N
MW654.82 g/mol
LogP6.16
Rot. Bonds7

About (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

(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 (PubChem CID 71662197) has the molecular formula C35H39FO7S2 and a molecular weight of 654.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71662197
Molecular FormulaC35H39FO7S2
Molecular Weight654.82 g/mol
Exact Mass654.21
IUPAC Name(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
SMILESCC(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/C35H39FO7S2/c1-22(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/h4-13,15-16,19,22-23,29-32,34H,14,17-18,20-21H2,1-3H3/t23-,29+,30+,31-,32-,34-/m1/s1
InChIKeyFBZMDVWTFMWMNT-BZZSZDRRSA-N
XLogP6.16
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(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
3a-(Benzenesulfonyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 23524570
(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 59990976
(3R,4R,5R)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
CID 10370580
(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
CID 10392689
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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 (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?
The InChIKey is FBZMDVWTFMWMNT-BZZSZDRRSA-N. The full InChI is InChI=1S/C35H39FO7S2/c1-22(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/h4-13,15-16,19,22-23,29-32,34H,14,17-18,20-21H2,1-3H3/t23-,29+,30+,31-,32-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.82 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71662197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).