(4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

C15H30O5Si — CID 11834131

IUPAC(4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](CO)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C15H30O5Si/c1-14(2,3)21(15(4,5)6)18-9-13-11(20-21)7-10(17)12(8-16)19-13/h10-13,16-17H,7-9H2,1-6H3/t10-,11+,12+,13-/m1/s1
InChIKeyQFSQGIJYEQBMAR-MROQNXINSA-N
MW318.49 g/mol
LogP1.95
Rot. Bonds1

About (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

(4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (PubChem CID 11834131) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
PubChem CID11834131
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name(4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](CO)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C15H30O5Si/c1-14(2,3)21(15(4,5)6)18-9-13-11(20-21)7-10(17)12(8-16)19-13/h10-13,16-17H,7-9H2,1-6H3/t10-,11+,12+,13-/m1/s1
InChIKeyQFSQGIJYEQBMAR-MROQNXINSA-N
XLogP1.95
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The IUPAC name of (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (CID 11834131) is (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.
What is the SMILES notation for (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The canonical SMILES for (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](CO)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The InChIKey is QFSQGIJYEQBMAR-MROQNXINSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-14(2,3)21(15(4,5)6)18-9-13-11(20-21)7-10(17)12(8-16)19-13/h10-13,16-17H,7-9H2,1-6H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
(4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol has a molecular weight of 318.49 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8aS)-2,2-ditert-butyl-6-(hydroxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is sourced from PubChem (CID 11834131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).