(4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid

C22H41NO9Si — CID 68551838

IUPAC(4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid
SMILESCOC([C@H]1COC(C)(C)O1)[C@@H]1OC(OC)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(N)=O
InChIInChI=1S/C22H41NO9Si/c1-20(2,3)33(8,9)32-14-11-22(28-7,19(25)26)31-17(13(14)10-16(23)24)18(27-6)15-12-29-21(4,5)30-15/h13-15,17-18H,10-12H2,1-9H3,(H2,23,24)(H,25,26)/t13-,14-,15+,17+,18?,22?/m0/s1
InChIKeyOZIRZSRACDNLGB-CDYSVWANSA-N
MW491.65 g/mol
LogP2.25
Rot. Bonds9

About (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid

(4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid (PubChem CID 68551838) has the molecular formula C22H41NO9Si and a molecular weight of 491.65 g/mol. Its IUPAC name is (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid
PubChem CID68551838
Molecular FormulaC22H41NO9Si
Molecular Weight491.65 g/mol
Exact Mass491.26
IUPAC Name(4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid
SMILESCOC([C@H]1COC(C)(C)O1)[C@@H]1OC(OC)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(N)=O
InChIInChI=1S/C22H41NO9Si/c1-20(2,3)33(8,9)32-14-11-22(28-7,19(25)26)31-17(13(14)10-16(23)24)18(27-6)15-12-29-21(4,5)30-15/h13-15,17-18H,10-12H2,1-9H3,(H2,23,24)(H,25,26)/t13-,14-,15+,17+,18?,22?/m0/s1
InChIKeyOZIRZSRACDNLGB-CDYSVWANSA-N
XLogP2.25
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
CID 11377348
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate
CID 10919486
2-[(4S,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 24814903
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
CID 86705860
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11714230
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
CID 10924589
benzyl (2R,3R)-2-[(3aR,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10100938
benzyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10394673
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
(5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11624065

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid (CID 68551838) is (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid is COC([C@H]1COC(C)(C)O1)[C@@H]1OC(OC)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(N)=O.
What is the InChIKey of (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid?
The InChIKey is OZIRZSRACDNLGB-CDYSVWANSA-N. The full InChI is InChI=1S/C22H41NO9Si/c1-20(2,3)33(8,9)32-14-11-22(28-7,19(25)26)31-17(13(14)10-16(23)24)18(27-6)15-12-29-21(4,5)30-15/h13-15,17-18H,10-12H2,1-9H3,(H2,23,24)(H,25,26)/t13-,14-,15+,17+,18?,22?/m0/s1.
What are the key properties of (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid?
(4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid has a molecular weight of 491.65 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 68551838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).