(2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C20H32O6Si — CID 102377688

IUPAC(2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@@H]1CO
InChIInChI=1S/C20H32O6Si/c1-20(2,3)27(4,5)26-18-14(11-21)24-15-12-23-19(25-17(15)16(18)22)13-9-7-6-8-10-13/h6-10,14-19,21-22H,11-12H2,1-5H3/t14-,15+,16-,17+,18-,19+/m1/s1
InChIKeyPNVVKRQSHGLYED-QWFUGVESSA-N
MW396.56 g/mol
LogP2.61
Rot. Bonds4

About (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 102377688) has the molecular formula C20H32O6Si and a molecular weight of 396.56 g/mol. Its IUPAC name is (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID102377688
Molecular FormulaC20H32O6Si
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@@H]1CO
InChIInChI=1S/C20H32O6Si/c1-20(2,3)27(4,5)26-18-14(11-21)24-15-12-23-19(25-17(15)16(18)22)13-9-7-6-8-10-13/h6-10,14-19,21-22H,11-12H2,1-5H3/t14-,15+,16-,17+,18-,19+/m1/s1
InChIKeyPNVVKRQSHGLYED-QWFUGVESSA-N
XLogP2.61
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 102377688) is (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@@H]1CO.
What is the InChIKey of (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is PNVVKRQSHGLYED-QWFUGVESSA-N. The full InChI is InChI=1S/C20H32O6Si/c1-20(2,3)27(4,5)26-18-14(11-21)24-15-12-23-19(25-17(15)16(18)22)13-9-7-6-8-10-13/h6-10,14-19,21-22H,11-12H2,1-5H3/t14-,15+,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 396.56 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 102377688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).