(5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol

C20H40O6Si2 — CID 166177063

IUPAC(5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol
SMILESC=CCO[C@H]1OC[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C20H40O6Si2/c1-10-11-22-20-18(21)19-17(12-23-20)24-27(13(2)3,14(4)5)26-28(25-19,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18+,19+,20+/m1/s1
InChIKeyNGNPLIFFNLDCEY-FYQPLNBISA-N
MW432.71 g/mol
LogP4.23
Rot. Bonds7

About (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol

(5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol (PubChem CID 166177063) has the molecular formula C20H40O6Si2 and a molecular weight of 432.71 g/mol. Its IUPAC name is (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol.

Molecular Properties

Compound Name(5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol
PubChem CID166177063
Molecular FormulaC20H40O6Si2
Molecular Weight432.71 g/mol
Exact Mass432.24
IUPAC Name(5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol
SMILESC=CCO[C@H]1OC[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C20H40O6Si2/c1-10-11-22-20-18(21)19-17(12-23-20)24-27(13(2)3,14(4)5)26-28(25-19,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18+,19+,20+/m1/s1
InChIKeyNGNPLIFFNLDCEY-FYQPLNBISA-N
XLogP4.23
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
The IUPAC name of (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol (CID 166177063) is (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol.
What is the SMILES notation for (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
The canonical SMILES for (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol is C=CCO[C@H]1OC[C@H]2O[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 (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
The InChIKey is NGNPLIFFNLDCEY-FYQPLNBISA-N. The full InChI is InChI=1S/C20H40O6Si2/c1-10-11-22-20-18(21)19-17(12-23-20)24-27(13(2)3,14(4)5)26-28(25-19,15(6)7)16(8)9/h10,13-21H,1,11-12H2,2-9H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol?
(5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol has a molecular weight of 432.71 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8S,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enoxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-ol is sourced from PubChem (CID 166177063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).