(6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine

C39H80O12Si4 — CID 167553078

IUPAC(6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESC=CCO[C@H]1[C@H](OC)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12.CO[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C21H42O6Si2.C18H38O6Si2/c1-11-12-23-20-19-18(25-21(20)22-10)13-24-28(14(2)3,15(4)5)27-29(26-19,16(6)7)17(8)9;1-11(2)25(12(3)4)21-10-15-17(16(19)18(20-9)22-15)23-26(24-25,13(5)6)14(7)8/h11,14-21H,1,12-13H2,2-10H3;11-19H,10H2,1-9H3/t18-,19-,20-,21-;15-,16-,17-,18-/m11/s1
InChIKeyCQVLDZDYZSHSQX-FRJVHCPNSA-N
MW853.40 g/mol
LogP8.56
Rot. Bonds13

About (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine

(6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine (PubChem CID 167553078) has the molecular formula C39H80O12Si4 and a molecular weight of 853.40 g/mol. Its IUPAC name is (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine.

Molecular Properties

Compound Name(6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
PubChem CID167553078
Molecular FormulaC39H80O12Si4
Molecular Weight853.40 g/mol
Exact Mass852.47
IUPAC Name(6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESC=CCO[C@H]1[C@H](OC)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12.CO[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C21H42O6Si2.C18H38O6Si2/c1-11-12-23-20-19-18(25-21(20)22-10)13-24-28(14(2)3,15(4)5)27-29(26-19,16(6)7)17(8)9;1-11(2)25(12(3)4)21-10-15-17(16(19)18(20-9)22-15)23-26(24-25,13(5)6)14(7)8/h11,14-21H,1,12-13H2,2-10H3;11-19H,10H2,1-9H3/t18-,19-,20-,21-;15-,16-,17-,18-/m11/s1
InChIKeyCQVLDZDYZSHSQX-FRJVHCPNSA-N
XLogP8.56
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.40
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The IUPAC name of (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine (CID 167553078) is (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine.
What is the SMILES notation for (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The canonical SMILES for (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine is C=CCO[C@H]1[C@H](OC)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12.CO[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O.
What is the InChIKey of (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The InChIKey is CQVLDZDYZSHSQX-FRJVHCPNSA-N. The full InChI is InChI=1S/C21H42O6Si2.C18H38O6Si2/c1-11-12-23-20-19-18(25-21(20)22-10)13-24-28(14(2)3,15(4)5)27-29(26-19,16(6)7)17(8)9;1-11(2)25(12(3)4)21-10-15-17(16(19)18(20-9)22-15)23-26(24-25,13(5)6)14(7)8/h11,14-21H,1,12-13H2,2-10H3;11-19H,10H2,1-9H3/t18-,19-,20-,21-;15-,16-,17-,18-/m11/s1.
What are the key properties of (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
(6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine has a molecular weight of 853.40 g/mol, XLogP of 8.56, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R,9R,9aS)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine is sourced from PubChem (CID 167553078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).