(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

C35H37FO7S2 — CID 71661840

About (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

(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 (PubChem CID 71661840) has the molecular formula C35H37FO7S2 and a molecular weight of 652.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71661840
• Molecular Formula: C35H37FO7S2
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.20
• IUPAC Name: (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
• SMILES: 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
• InChI: InChI=1S/C35H37FO7S2/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/h4-13,15-16,19-20,22-23,29,31-32,34H,14,17-18,21H2,1-3H3/t23-,29+,31-,32-,34-/m1/s1
• InChIKey: QBRPYVCLTUHJPN-MLLOLOCQSA-N
• XLogP: 6.39
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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.

What is the InChIKey of (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?

The InChIKey is QBRPYVCLTUHJPN-MLLOLOCQSA-N. The full InChI is InChI=1S/C35H37FO7S2/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/h4-13,15-16,19-20,22-23,29,31-32,34H,14,17-18,21H2,1-3H3/t23-,29+,31-,32-,34-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 652.81 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71661840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).