(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

C30H36O7S2 — CID 71663813

About (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

(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 (PubChem CID 71663813) has the molecular formula C30H36O7S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71663813
• Molecular Formula: C30H36O7S2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.19
• IUPAC Name: (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
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=CCCC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21
• InChI: InChI=1S/C30H36O7S2/c1-20(2)24-17-16-21(3)19-26(24)36-29-27-25(28(31)37-29)15-10-18-30(27,38(32,33)22-11-6-4-7-12-22)39(34,35)23-13-8-5-9-14-23/h4-9,11-15,20-21,24,26-27,29H,10,16-19H2,1-3H3/t21-,24+,26-,27-,29-/m1/s1
• InChIKey: FGNPFJYHQZMLFV-HEIMJVLLSA-N
• XLogP: 5.33
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=CCCC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.

What is the InChIKey of (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?

The InChIKey is FGNPFJYHQZMLFV-HEIMJVLLSA-N. The full InChI is InChI=1S/C30H36O7S2/c1-20(2)24-17-16-21(3)19-26(24)36-29-27-25(28(31)37-29)15-10-18-30(27,38(32,33)22-11-6-4-7-12-22)39(34,35)23-13-8-5-9-14-23/h4-9,11-15,20-21,24,26-27,29H,10,16-19H2,1-3H3/t21-,24+,26-,27-,29-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 572.75 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71663813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).