bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)

C46H74O36S5 — CID 158869195

About bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)

bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate) (PubChem CID 158869195) has the molecular formula C46H74O36S5 and a molecular weight of 1363.40 g/mol. Its IUPAC name is bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate).

Molecular Properties

• Compound Name: bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)
• PubChem CID: 158869195
• Molecular Formula: C46H74O36S5
• Molecular Weight: 1363.40 g/mol
• Exact Mass: 1362.26
• IUPAC Name: bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)
• SMILES: CCOC(=O)C(C(=O)OCC)C1OC[C@@H]2OS(=O)(=O)OC[C@H]2O1.CCOC(=O)C(CC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.CCOC(=O)C(CC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.O=C=O.O=C=O
• InChI: InChI=1S/2C16H28O11S2.C12H18O10S.2CO2/c2*1-3-9(15(20)24-4-2)16-25-6-11(27-29(21,22)23)12(26-16)8-28-7-10(18)14(19)13(28)5-17;1-3-17-10(13)9(11(14)18-4-2)12-19-5-8-7(21-12)6-20-23(15,16)22-8;2*2-1-3/h2*9-14,16-19H,3-8H2,1-2H3;7-9,12H,3-6H2,1-2H3;;/t2*9?,10-,11+,12-,13-,14+,16?,28?;7-,8+,12?;;/m111../s1
• InChIKey: JBPZOJAGCZVGPQ-CLZXRMSOSA-N
• XLogP: -6.28
• TPSA: 535.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.40
LogP ≤ 5	-6.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)?

The IUPAC name of bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate) (CID 158869195) is bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate).

What is the SMILES notation for bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)?

The canonical SMILES for bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate) is CCOC(=O)C(C(=O)OCC)C1OC[C@@H]2OS(=O)(=O)OC[C@H]2O1.CCOC(=O)C(CC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.CCOC(=O)C(CC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)?

The InChIKey is JBPZOJAGCZVGPQ-CLZXRMSOSA-N. The full InChI is InChI=1S/2C16H28O11S2.C12H18O10S.2CO2/c2*1-3-9(15(20)24-4-2)16-25-6-11(27-29(21,22)23)12(26-16)8-28-7-10(18)14(19)13(28)5-17;1-3-17-10(13)9(11(14)18-4-2)12-19-5-8-7(21-12)6-20-23(15,16)22-8;2*2-1-3/h2*9-14,16-19H,3-8H2,1-2H3;7-9,12H,3-6H2,1-2H3;;/t2*9?,10-,11+,12-,13-,14+,16?,28?;7-,8+,12?;;/m111../s1.

What are the key properties of bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate)?

bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate) has a molecular weight of 1363.40 g/mol, XLogP of -6.28, 23 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);diethyl 2-[(4aR,8aS)-2,2-dioxo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiin-6-yl]propanedioate;bis([(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate) is sourced from PubChem (CID 158869195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).