(4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane

C56H112O42S6 — CID 157367005

About (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane

(4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane (PubChem CID 157367005) has the molecular formula C56H112O42S6 and a molecular weight of 1649.87 g/mol. Its IUPAC name is (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane.

Molecular Properties

• Compound Name: (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane
• PubChem CID: 157367005
• Molecular Formula: C56H112O42S6
• Molecular Weight: 1649.87 g/mol
• Exact Mass: 1648.50
• IUPAC Name: (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane
• SMILES: C.C.COCOCC(OCOC)C(OCOC)[C@@H]1OC(C)(C)O[C@@H]2COS(=O)(=O)O[C@H]21.COCOCC(OCOC)C(OCOC)[C@@H]1OC(C)(C)O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)C1OSOO[O-].OC[C@H]1SC[C@@H](O)[C@@H]1O.[O-]OOSOC([C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@@H](O)C(O)CO
• InChI: InChI=1S/C21H40O15S2.C16H30O12S.C12H24O12S2.C5H10O3S.2CH4/c1-21(2)32-15(9-38-8-13(23)17(24)16(38)6-22)19(34-37-36-35-25)20(33-21)18(31-12-28-5)14(30-11-27-4)7-29-10-26-3;1-16(2)26-12-7-25-29(17,18)28-14(12)15(27-16)13(24-10-21-5)11(23-9-20-4)6-22-8-19-3;13-1-5(15)10(19)11(20)12(22-25-24-23-21)7(17)4-26-3-6(16)9(18)8(26)2-14;6-1-4-5(8)3(7)2-9-4;;/h13-20,22-24H,6-12H2,1-5H3;11-15H,6-10H2,1-5H3;5-20H,1-4H2;3-8H,1-2H2;2*1H4/t13-,14?,15-,16-,17+,18?,19?,20+,38?;11?,12-,13?,14-,15+;5?,6-,7-,8-,9+,10+,11+,12?,26?;3-,4-,5+;;/m1111../s1
• InChIKey: BJHOMEXZPCQHDI-ONKURRPGSA-N
• XLogP: -7.85
• TPSA: 585.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 44
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.87
LogP ≤ 5	-7.85
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane?

The IUPAC name of (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane (CID 157367005) is (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane.

What is the SMILES notation for (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane?

The canonical SMILES for (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane is C.C.COCOCC(OCOC)C(OCOC)[C@@H]1OC(C)(C)O[C@@H]2COS(=O)(=O)O[C@H]21.COCOCC(OCOC)C(OCOC)[C@@H]1OC(C)(C)O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)C1OSOO[O-].OC[C@H]1SC[C@@H](O)[C@@H]1O.[O-]OOSOC([C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@@H](O)C(O)CO.

What is the InChIKey of (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane?

The InChIKey is BJHOMEXZPCQHDI-ONKURRPGSA-N. The full InChI is InChI=1S/C21H40O15S2.C16H30O12S.C12H24O12S2.C5H10O3S.2CH4/c1-21(2)32-15(9-38-8-13(23)17(24)16(38)6-22)19(34-37-36-35-25)20(33-21)18(31-12-28-5)14(30-11-27-4)7-29-10-26-3;1-16(2)26-12-7-25-29(17,18)28-14(12)15(27-16)13(24-10-21-5)11(23-9-20-4)6-22-8-19-3;13-1-5(15)10(19)11(20)12(22-25-24-23-21)7(17)4-26-3-6(16)9(18)8(26)2-14;6-1-4-5(8)3(7)2-9-4;;/h13-20,22-24H,6-12H2,1-5H3;11-15H,6-10H2,1-5H3;5-20H,1-4H2;3-8H,1-2H2;2*1H4/t13-,14?,15-,16-,17+,18?,19?,20+,38?;11?,12-,13?,14-,15+;5?,6-,7-,8-,9+,10+,11+,12?,26?;3-,4-,5+;;/m1111../s1.

What are the key properties of (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane?

(4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane has a molecular weight of 1649.87 g/mol, XLogP of -7.85, 44 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8S,8aR)-6,6-dimethyl-8-[1,2,3-tris(methoxymethoxy)propyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide;(3S,4S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-5-oxidoperoxysulfanyloxyheptane-1,2,3,4,6-pentol;(2R,3S,4S)-1-[[(4S,6S)-2,2-dimethyl-5-oxidoperoxysulfanyloxy-6-[1,2,3-tris(methoxymethoxy)propyl]-1,3-dioxan-4-yl]methyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol;methane is sourced from PubChem (CID 157367005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).