[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C33H42N2O10S — CID 91005437

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91005437) has the molecular formula C33H42N2O10S and a molecular weight of 658.77 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 91005437
• Molecular Formula: C33H42N2O10S
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.26
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC1(C)O[C@H](CNC(C2CCCC2)S(=O)(=O)c2ccc3c(c2)OCO3)[C@H](Cc2ccc(O)cc2)N1C(=O)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C33H42N2O10S/c1-33(2)35(32(37)44-29-18-41-31-24(29)13-14-40-31)25(15-20-7-9-22(36)10-8-20)28(45-33)17-34-30(21-5-3-4-6-21)46(38,39)23-11-12-26-27(16-23)43-19-42-26/h7-12,16,21,24-25,28-31,34,36H,3-6,13-15,17-19H2,1-2H3/t24-,25-,28+,29-,30?,31+/m0/s1
• InChIKey: CZNNJTMHQLBNLC-PEDJFCHESA-N
• XLogP: 3.95
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 91005437) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)O[C@H](CNC(C2CCCC2)S(=O)(=O)c2ccc3c(c2)OCO3)[C@H](Cc2ccc(O)cc2)N1C(=O)O[C@H]1CO[C@H]2OCC[C@H]21.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is CZNNJTMHQLBNLC-PEDJFCHESA-N. The full InChI is InChI=1S/C33H42N2O10S/c1-33(2)35(32(37)44-29-18-41-31-24(29)13-14-40-31)25(15-20-7-9-22(36)10-8-20)28(45-33)17-34-30(21-5-3-4-6-21)46(38,39)23-11-12-26-27(16-23)43-19-42-26/h7-12,16,21,24-25,28-31,34,36H,3-6,13-15,17-19H2,1-2H3/t24-,25-,28+,29-,30?,31+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 658.77 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[[1,3-benzodioxol-5-ylsulfonyl(cyclopentyl)methyl]amino]methyl]-4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91005437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).