[(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)

C87H124O36S3 — CID 158413815

About [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)

[(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide) (PubChem CID 158413815) has the molecular formula C87H124O36S3 and a molecular weight of 1842.11 g/mol. Its IUPAC name is [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide).

Molecular Properties

• Compound Name: [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)
• PubChem CID: 158413815
• Molecular Formula: C87H124O36S3
• Molecular Weight: 1842.11 g/mol
• Exact Mass: 1840.70
• IUPAC Name: [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)
• SMILES: CC1(C)OC[C@@H]([C@@H]2CC[C@H]3OC(C)(C)O[C@@H]23)O1.CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@H]3COS(=O)(=O)O[C@@H]23)O1.CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@H]3COS(=O)(=O)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)CC[C@@H]2O1.CC1(C)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)[C+](C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)C3OS(=O)(=O)[O-])C[C@@H]2O1
• InChI: InChI=1S/C29H40O12S.2C16H20O8S.2C13H22O4/c1-27(2)33-14-20(38-27)22-17(13-19-23(22)40-29(5,6)37-19)12-18-25(41-42(30,31)32)24(21-15-34-28(3,4)39-21)36-26(35-18)16-10-8-7-9-11-16;2*1-16(2)19-8-12(23-16)13-14-11(9-20-25(17,18)24-14)21-15(22-13)10-6-4-3-5-7-10;2*1-12(2)14-7-10(16-12)8-5-6-9-11(8)17-13(3,4)15-9/h7-11,18-26H,12-15H2,1-6H3;2*3-7,11-15H,8-9H2,1-2H3;2*8-11H,5-7H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25?,26?;2*11-,12+,13+,14+,15?;2*8-,9+,10-,11-/m00010/s1
• InChIKey: GZQDCXNUEWJLNJ-DBYDXHFPSA-N
• XLogP: 9.82
• TPSA: 393.15 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.11
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)?

The IUPAC name of [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide) (CID 158413815) is [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide).

What is the SMILES notation for [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)?

The canonical SMILES for [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide) is CC1(C)OC[C@@H]([C@@H]2CC[C@H]3OC(C)(C)O[C@@H]23)O1.CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@H]3COS(=O)(=O)O[C@@H]23)O1.CC1(C)OC[C@H]([C@H]2OC(c3ccccc3)O[C@H]3COS(=O)(=O)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)CC[C@@H]2O1.CC1(C)O[C@@H]2[C@@H]([C@H]3COC(C)(C)O3)[C+](C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)C3OS(=O)(=O)[O-])C[C@@H]2O1.

What is the InChIKey of [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)?

The InChIKey is GZQDCXNUEWJLNJ-DBYDXHFPSA-N. The full InChI is InChI=1S/C29H40O12S.2C16H20O8S.2C13H22O4/c1-27(2)33-14-20(38-27)22-17(13-19-23(22)40-29(5,6)37-19)12-18-25(41-42(30,31)32)24(21-15-34-28(3,4)39-21)36-26(35-18)16-10-8-7-9-11-16;2*1-16(2)19-8-12(23-16)13-14-11(9-20-25(17,18)24-14)21-15(22-13)10-6-4-3-5-7-10;2*1-12(2)14-7-10(16-12)8-5-6-9-11(8)17-13(3,4)15-9/h7-11,18-26H,12-15H2,1-6H3;2*3-7,11-15H,8-9H2,1-2H3;2*8-11H,5-7H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25?,26?;2*11-,12+,13+,14+,15?;2*8-,9+,10-,11-/m00010/s1.

What are the key properties of [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide)?

[(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide) has a molecular weight of 1842.11 g/mol, XLogP of 9.82, 13 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,6R)-4-[[(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ylium-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate;(3aR,4R,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;bis((4aS,8R,8aR)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide) is sourced from PubChem (CID 158413815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).