N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C25H39NO7Si — CID 101220297

IUPACN-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC[C@@]2(C)CO2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO7Si/c1-16(27)26-19-21(33-34(6,7)24(2,3)4)20-18(31-23(19)29-14-25(5)15-30-25)13-28-22(32-20)17-11-9-8-10-12-17/h8-12,18-23H,13-15H2,1-7H3,(H,26,27)/t18-,19-,20-,21-,22?,23-,25+/m1/s1
InChIKeyKFONYHDIZLSVAO-RSAASVIVSA-N
MW493.67 g/mol
LogP3.53
Rot. Bonds7

About N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 101220297) has the molecular formula C25H39NO7Si and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID101220297
Molecular FormulaC25H39NO7Si
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC NameN-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC[C@@]2(C)CO2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO7Si/c1-16(27)26-19-21(33-34(6,7)24(2,3)4)20-18(31-23(19)29-14-25(5)15-30-25)13-28-22(32-20)17-11-9-8-10-12-17/h8-12,18-23H,13-15H2,1-7H3,(H,26,27)/t18-,19-,20-,21-,22?,23-,25+/m1/s1
InChIKeyKFONYHDIZLSVAO-RSAASVIVSA-N
XLogP3.53
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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Related Compounds

N-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 169432577
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 10432661
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
CID 134971356
2-[[(2S,4aR,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 124761616
N-[(4aR,6R,7R,8R,8aS)-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101220295
N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 125029032
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124645168
N-[(2S,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 94004997

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 101220297) is N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@H]1[C@H](OC[C@@]2(C)CO2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is KFONYHDIZLSVAO-RSAASVIVSA-N. The full InChI is InChI=1S/C25H39NO7Si/c1-16(27)26-19-21(33-34(6,7)24(2,3)4)20-18(31-23(19)29-14-25(5)15-30-25)13-28-22(32-20)17-11-9-8-10-12-17/h8-12,18-23H,13-15H2,1-7H3,(H,26,27)/t18-,19-,20-,21-,22?,23-,25+/m1/s1.
What are the key properties of N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 493.67 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 101220297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).