(9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

C20H40O5Si2 — CID 140583184

IUPAC(9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESC=CC[C@@]1(O)COC2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21
InChIInChI=1S/C20H40O5Si2/c1-10-11-20(21)13-22-18-12-23-26(14(2)3,15(4)5)25-27(16(6)7,17(8)9)24-19(18)20/h10,14-19,21H,1,11-13H2,2-9H3/t18?,19-,20-/m1/s1
InChIKeyZDMPGNCCAPAWAR-FXJNCMGBSA-N
MW416.71 g/mol
LogP4.65
Rot. Bonds6

About (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

(9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (PubChem CID 140583184) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.

Molecular Properties

Compound Name(9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
PubChem CID140583184
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Name(9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESC=CC[C@@]1(O)COC2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21
InChIInChI=1S/C20H40O5Si2/c1-10-11-20(21)13-22-18-12-23-26(14(2)3,15(4)5)25-27(16(6)7,17(8)9)24-19(18)20/h10,14-19,21H,1,11-13H2,2-9H3/t18?,19-,20-/m1/s1
InChIKeyZDMPGNCCAPAWAR-FXJNCMGBSA-N
XLogP4.65
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The IUPAC name of (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (CID 140583184) is (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.
What is the SMILES notation for (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The canonical SMILES for (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is C=CC[C@@]1(O)COC2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21.
What is the InChIKey of (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The InChIKey is ZDMPGNCCAPAWAR-FXJNCMGBSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-10-11-20(21)13-22-18-12-23-26(14(2)3,15(4)5)25-27(16(6)7,17(8)9)24-19(18)20/h10,14-19,21H,1,11-13H2,2-9H3/t18?,19-,20-/m1/s1.
What are the key properties of (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
(9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol has a molecular weight of 416.71 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is sourced from PubChem (CID 140583184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).