(3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one

C23H35NO6Si — CID 58766071

IUPAC(3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
SMILESCC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H35NO6Si/c1-21(2,3)31(6,7)29-19-18-17(14-26-23(19)15-27-22(4,5)30-23)24(20(25)28-18)13-16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18?,19+,23+/m1/s1
InChIKeyYMKQGGXQVMLUPX-NNPZDHNLSA-N
MW449.62 g/mol
LogP4.28
Rot. Bonds4

About (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one

(3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one (PubChem CID 58766071) has the molecular formula C23H35NO6Si and a molecular weight of 449.62 g/mol. Its IUPAC name is (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one.

Molecular Properties

Compound Name(3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
PubChem CID58766071
Molecular FormulaC23H35NO6Si
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name(3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
SMILESCC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H35NO6Si/c1-21(2,3)31(6,7)29-19-18-17(14-26-23(19)15-27-22(4,5)30-23)24(20(25)28-18)13-16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18?,19+,23+/m1/s1
InChIKeyYMKQGGXQVMLUPX-NNPZDHNLSA-N
XLogP4.28
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one with MolForge

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Related Compounds

(4R)-3-benzyl-4-[(1S)-1-hydroxy-2-[(2R,4S,6S)-6-methoxy-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethyl]-1,3-oxazolidin-2-one
CID 11092579
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974050
[(5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974051
[(5R)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974053
[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013874
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 135062661
[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 138966021
(1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
CID 170851348

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
The IUPAC name of (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one (CID 58766071) is (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one.
What is the SMILES notation for (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
The canonical SMILES for (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one is CC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)[C@@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
The InChIKey is YMKQGGXQVMLUPX-NNPZDHNLSA-N. The full InChI is InChI=1S/C23H35NO6Si/c1-21(2,3)31(6,7)29-19-18-17(14-26-23(19)15-27-22(4,5)30-23)24(20(25)28-18)13-16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18?,19+,23+/m1/s1.
What are the key properties of (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
(3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one has a molecular weight of 449.62 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one is sourced from PubChem (CID 58766071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).