(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

C31H38O7S2 — CID 71661473

About (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

(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 (PubChem CID 71661473) has the molecular formula C31H38O7S2 and a molecular weight of 586.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71661473
• Molecular Formula: C31H38O7S2
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.21
• IUPAC Name: (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
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=CCCCC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21
• InChI: InChI=1S/C31H38O7S2/c1-21(2)25-18-17-22(3)20-27(25)37-30-28-26(29(32)38-30)16-10-11-19-31(28,39(33,34)23-12-6-4-7-13-23)40(35,36)24-14-8-5-9-15-24/h4-9,12-16,21-22,25,27-28,30H,10-11,17-20H2,1-3H3/t22-,25+,27-,28-,30-/m1/s1
• InChIKey: JZWDHJUOQLVASS-ADCJMZFCSA-N
• XLogP: 5.72
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	5.72
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-3a,5,6,7-tetrahydro-3H-cyclohepta[c]furan-1-one?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=CCCCC(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-3a,5,6,7-tetrahydro-3H-cyclohepta[c]furan-1-one?

The InChIKey is JZWDHJUOQLVASS-ADCJMZFCSA-N. The full InChI is InChI=1S/C31H38O7S2/c1-21(2)25-18-17-22(3)20-27(25)37-30-28-26(29(32)38-30)16-10-11-19-31(28,39(33,34)23-12-6-4-7-13-23)40(35,36)24-14-8-5-9-15-24/h4-9,12-16,21-22,25,27-28,30H,10-11,17-20H2,1-3H3/t22-,25+,27-,28-,30-/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-3a,5,6,7-tetrahydro-3H-cyclohepta[c]furan-1-one?

(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 has a molecular weight of 586.77 g/mol, XLogP of 5.72, 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-3a,5,6,7-tetrahydro-3H-cyclohepta[c]furan-1-one is sourced from PubChem (CID 71661473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).