[(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

C23H40O8Si — CID 101250381

IUPAC[(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)OC1=C[C@H](CC2CCO[C@H](CO)[C@H]2O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C23H40O8Si/c1-14(25)29-17-11-16(10-15-8-9-27-18(12-24)20(15)26)30-19-13-28-32(22(2,3)4,23(5,6)7)31-21(17)19/h11,15-16,18-21,24,26H,8-10,12-13H2,1-7H3/t15?,16-,18+,19+,20-,21-/m0/s1
InChIKeyXIIZDUXWXJWXGR-NBQWFJEQSA-N
MW472.65 g/mol
LogP2.81
Rot. Bonds4

About [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

[(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (PubChem CID 101250381) has the molecular formula C23H40O8Si and a molecular weight of 472.65 g/mol. Its IUPAC name is [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
PubChem CID101250381
Molecular FormulaC23H40O8Si
Molecular Weight472.65 g/mol
Exact Mass472.25
IUPAC Name[(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)OC1=C[C@H](CC2CCO[C@H](CO)[C@H]2O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C23H40O8Si/c1-14(25)29-17-11-16(10-15-8-9-27-18(12-24)20(15)26)30-19-13-28-32(22(2,3)4,23(5,6)7)31-21(17)19/h11,15-16,18-21,24,26H,8-10,12-13H2,1-7H3/t15?,16-,18+,19+,20-,21-/m0/s1
InChIKeyXIIZDUXWXJWXGR-NBQWFJEQSA-N
XLogP2.81
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate with MolForge

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Related Compounds

4-[(2,2-Ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
CID 134864926
[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 101250382

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The IUPAC name of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (CID 101250381) is [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.
What is the SMILES notation for [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The canonical SMILES for [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is CC(=O)OC1=C[C@H](CC2CCO[C@H](CO)[C@H]2O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12.
What is the InChIKey of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The InChIKey is XIIZDUXWXJWXGR-NBQWFJEQSA-N. The full InChI is InChI=1S/C23H40O8Si/c1-14(25)29-17-11-16(10-15-8-9-27-18(12-24)20(15)26)30-19-13-28-32(22(2,3)4,23(5,6)7)31-21(17)19/h11,15-16,18-21,24,26H,8-10,12-13H2,1-7H3/t15?,16-,18+,19+,20-,21-/m0/s1.
What are the key properties of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
[(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate has a molecular weight of 472.65 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is sourced from PubChem (CID 101250381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).