(2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

C31H40O8S2 — CID 71661289

About (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

(2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 71661289) has the molecular formula C31H40O8S2 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
• PubChem CID: 71661289
• Molecular Formula: C31H40O8S2
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.22
• IUPAC Name: (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)CCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1
• InChI: InChI=1S/C31H40O8S2/c1-21(2)25-18-17-22(3)19-28(25)38-29-20-26(31(33)39-29)27(32)15-10-16-30(40(34,35)23-11-6-4-7-12-23)41(36,37)24-13-8-5-9-14-24/h4-9,11-14,20-22,25,27-30,32H,10,15-19H2,1-3H3/t22-,25+,27+,28-,29-/m1/s1
• InChIKey: XLWJTPNFMAQMFC-LGUHRZEKSA-N
• XLogP: 5.08
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?

The IUPAC name of (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 71661289) is (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)CCCC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1.

What is the InChIKey of (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?

The InChIKey is XLWJTPNFMAQMFC-LGUHRZEKSA-N. The full InChI is InChI=1S/C31H40O8S2/c1-21(2)25-18-17-22(3)19-28(25)38-29-20-26(31(33)39-29)27(32)15-10-16-30(40(34,35)23-11-6-4-7-12-23)41(36,37)24-13-8-5-9-14-24/h4-9,11-14,20-22,25,27-30,32H,10,15-19H2,1-3H3/t22-,25+,27+,28-,29-/m1/s1.

What are the key properties of (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?

(2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 604.79 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(1S)-5,5-bis(benzenesulfonyl)-1-hydroxypentyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 71661289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).