(4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol

C51H90O30S — CID 161065774

IUPAC(4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol
SMILESCOCOC[C@@H](OCOC)[C@H]1OC(C)(C)O[C@@H]2COS(=O)(=O)O[C@H]2[C@@H]1OCOC.COCOC[C@@H](OCOC)[C@H]1OC(C)(C)O[C@H](CO)[C@@H](O)[C@@H]1OCOC.COCO[C@@H]1[C@@H]([C@H](O)CO)OC(C)(C)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C19H28O8.C16H30O12S.C16H32O10/c1-19(2)26-14-10-23-18(12-7-5-4-6-8-12)25-16(14)17(24-11-22-3)15(27-19)13(21)9-20;1-16(2)26-12-7-25-29(17,18)28-14(12)15(24-10-21-5)13(27-16)11(23-9-20-4)6-22-8-19-3;1-16(2)25-11(6-17)13(18)15(24-10-21-5)14(26-16)12(23-9-20-4)7-22-8-19-3/h4-8,13-18,20-21H,9-11H2,1-3H3;11-15H,6-10H2,1-5H3;11-15,17-18H,6-10H2,1-5H3/t13-,14-,15-,16-,17-,18?;11-,12-,13-,14-,15-;11-,12-,13-,14-,15+/m111/s1
InChIKeyUDZRGAXOTXCLHC-XRSMLUDOSA-N
MW1215.32 g/mol
LogP0.19
Rot. Bonds29

About (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol

(4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol (PubChem CID 161065774) has the molecular formula C51H90O30S and a molecular weight of 1215.32 g/mol. Its IUPAC name is (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol.

Molecular Properties

Compound Name(4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol
PubChem CID161065774
Molecular FormulaC51H90O30S
Molecular Weight1215.32 g/mol
Exact Mass1214.52
IUPAC Name(4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol
SMILESCOCOC[C@@H](OCOC)[C@H]1OC(C)(C)O[C@@H]2COS(=O)(=O)O[C@H]2[C@@H]1OCOC.COCOC[C@@H](OCOC)[C@H]1OC(C)(C)O[C@H](CO)[C@@H](O)[C@@H]1OCOC.COCO[C@@H]1[C@@H]([C@H](O)CO)OC(C)(C)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C19H28O8.C16H30O12S.C16H32O10/c1-19(2)26-14-10-23-18(12-7-5-4-6-8-12)25-16(14)17(24-11-22-3)15(27-19)13(21)9-20;1-16(2)26-12-7-25-29(17,18)28-14(12)15(24-10-21-5)13(27-16)11(23-9-20-4)6-22-8-19-3;1-16(2)25-11(6-17)13(18)15(24-10-21-5)14(26-16)12(23-9-20-4)7-22-8-19-3/h4-8,13-18,20-21H,9-11H2,1-3H3;11-15H,6-10H2,1-5H3;11-15,17-18H,6-10H2,1-5H3/t13-,14-,15-,16-,17-,18?;11-,12-,13-,14-,15-;11-,12-,13-,14-,15+/m111/s1
InChIKeyUDZRGAXOTXCLHC-XRSMLUDOSA-N
XLogP0.19
TPSA336.58 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.32
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol with MolForge

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Related Compounds

1-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)ethane-1,2-diol;2,6-diphenyl-4-(2-phenyl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine;ethane;1-[5-hydroxy-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol;1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2,3-triol
CID 160567238
(4aR,6R,8R,8aR)-6-[(2S)-2,3-dimethoxypropyl]-7,7-dimethyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
CID 10761412
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
(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
(1R)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-6-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 102307668
ethane;1-[5-hydroxy-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 91482861
(2R,4aR,6S,7S,8R,8aR)-6-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11027658
(1R)-1-[(4R,4aR,8aS)-6-(4-fluorophenyl)-2-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 23557643
1-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 135041165
[(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
CID 123845508
(2R,4aR,6R,7R,8R,8aS)-6-[(2R)-2,3-dihydroxypropoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 57343452
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol?
The IUPAC name of (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol (CID 161065774) is (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol.
What is the SMILES notation for (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol?
The canonical SMILES for (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol is COCOC[C@@H](OCOC)[C@H]1OC(C)(C)O[C@@H]2COS(=O)(=O)O[C@H]2[C@@H]1OCOC.COCOC[C@@H](OCOC)[C@H]1OC(C)(C)O[C@H](CO)[C@@H](O)[C@@H]1OCOC.COCO[C@@H]1[C@@H]([C@H](O)CO)OC(C)(C)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol?
The InChIKey is UDZRGAXOTXCLHC-XRSMLUDOSA-N. The full InChI is InChI=1S/C19H28O8.C16H30O12S.C16H32O10/c1-19(2)26-14-10-23-18(12-7-5-4-6-8-12)25-16(14)17(24-11-22-3)15(27-19)13(21)9-20;1-16(2)26-12-7-25-29(17,18)28-14(12)15(24-10-21-5)13(27-16)11(23-9-20-4)6-22-8-19-3;1-16(2)25-11(6-17)13(18)15(24-10-21-5)14(26-16)12(23-9-20-4)7-22-8-19-3/h4-8,13-18,20-21H,9-11H2,1-3H3;11-15H,6-10H2,1-5H3;11-15,17-18H,6-10H2,1-5H3/t13-,14-,15-,16-,17-,18?;11-,12-,13-,14-,15-;11-,12-,13-,14-,15+/m111/s1.
What are the key properties of (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol?
(4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol has a molecular weight of 1215.32 g/mol, XLogP of 0.19, 29 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,9R,9aR)-8-[(1R)-1,2-bis(methoxymethoxy)ethyl]-9-(methoxymethoxy)-6,6-dimethyl-4a,8,9,9a-tetrahydro-4H-[1,3,2]dioxathiino[5,4-d][1,3]dioxepine 2,2-dioxide;(1R)-1-[(4aR,8R,9S,9aR)-9-(methoxymethoxy)-6,6-dimethyl-2-phenyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-8-yl]ethane-1,2-diol;(4R,5R,6S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-(hydroxymethyl)-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-ol is sourced from PubChem (CID 161065774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).