(1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one

C30H42O6Si — CID 11124257

IUPAC(1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one
SMILESCC(=O)[C@@H](OCc1ccccc1)[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C30H42O6Si/c1-20-25(27(21(2)31)32-18-22-14-10-8-11-15-22)34-24-19-33-29(23-16-12-9-13-17-23)35-28(24)26(20)36-37(6,7)30(3,4)5/h8-17,20,24-29H,18-19H2,1-7H3/t20-,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyGFBNBYAABJSXBF-LFPDSMOASA-N
MW526.75 g/mol
LogP6.07
Rot. Bonds8

About (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one

(1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one (PubChem CID 11124257) has the molecular formula C30H42O6Si and a molecular weight of 526.75 g/mol. Its IUPAC name is (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one.

Molecular Properties

Compound Name(1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one
PubChem CID11124257
Molecular FormulaC30H42O6Si
Molecular Weight526.75 g/mol
Exact Mass526.28
IUPAC Name(1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one
SMILESCC(=O)[C@@H](OCc1ccccc1)[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C30H42O6Si/c1-20-25(27(21(2)31)32-18-22-14-10-8-11-15-22)34-24-19-33-29(23-16-12-9-13-17-23)35-28(24)26(20)36-37(6,7)30(3,4)5/h8-17,20,24-29H,18-19H2,1-7H3/t20-,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyGFBNBYAABJSXBF-LFPDSMOASA-N
XLogP6.07
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one?
The IUPAC name of (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one (CID 11124257) is (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one.
What is the SMILES notation for (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one?
The canonical SMILES for (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one is CC(=O)[C@@H](OCc1ccccc1)[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one?
The InChIKey is GFBNBYAABJSXBF-LFPDSMOASA-N. The full InChI is InChI=1S/C30H42O6Si/c1-20-25(27(21(2)31)32-18-22-14-10-8-11-15-22)34-24-19-33-29(23-16-12-9-13-17-23)35-28(24)26(20)36-37(6,7)30(3,4)5/h8-17,20,24-29H,18-19H2,1-7H3/t20-,24+,25+,26+,27+,28+,29+/m0/s1.
What are the key properties of (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one?
(1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one has a molecular weight of 526.75 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one is sourced from PubChem (CID 11124257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).