(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

C20H40O5Si2 — CID 101471318

IUPAC(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESC=CC[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/C20H40O5Si2/c1-10-11-17-19(21)20-18(23-17)12-22-26(13(2)3,14(4)5)25-27(24-20,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18+,19-,20+/m0/s1
InChIKeyPKKVEWUJTUFWND-ZGXWSNOMSA-N
MW416.71 g/mol
LogP4.65
Rot. Bonds6

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

(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (PubChem CID 101471318) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.

Molecular Properties

Compound Name(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
PubChem CID101471318
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Name(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESC=CC[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/C20H40O5Si2/c1-10-11-17-19(21)20-18(23-17)12-22-26(13(2)3,14(4)5)25-27(24-20,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18+,19-,20+/m0/s1
InChIKeyPKKVEWUJTUFWND-ZGXWSNOMSA-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'}

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

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Related Compounds

(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 5469986
(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
CID 11179481
(1R)-1-[(2R,5R)-5-[(1R)-1-tri(propan-2-yl)silyloxytridecyl]oxolan-2-yl]prop-2-en-1-ol
CID 11846081
(6aR,8S)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 134830804
(5aR,8R)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol
CID 134830826
(6aR,8S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
CID 134838049
[(2R,3aS,5R,7Z,9aS)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]methanol
CID 138963584
[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
CID 138963627
(2S,3R,5S)-2-prop-2-enyl-5-[3-tri(propan-2-yl)silyloxypropyl]oxolan-3-ol
CID 178184676
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138
(4aR,6S,7S,7aS)-2,2-ditert-butyl-6-prop-2-enyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-ol
CID 167457344
(6aR,8R,9S,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
CID 167457352

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The IUPAC name of (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (CID 101471318) is (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.
What is the SMILES notation for (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The canonical SMILES for (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is C=CC[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,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The InChIKey is PKKVEWUJTUFWND-ZGXWSNOMSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-10-11-17-19(21)20-18(23-17)12-22-26(13(2)3,14(4)5)25-27(24-20,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[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 (6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is sourced from PubChem (CID 101471318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).