[(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate

C26H39NO10Si — CID 135018750

IUPAC[(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)OCc2ccccc2)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H39NO10Si/c1-16(28)32-15-20-22(34-17(2)29)23(35-18(3)30)21(24(36-20)37-38(7,8)26(4,5)6)27-25(31)33-14-19-12-10-9-11-13-19/h9-13,20-24H,14-15H2,1-8H3,(H,27,31)/t20?,21?,22-,23?,24+/m1/s1
InChIKeyTUMAOLDJCMIWIT-MZBZACTISA-N
MW553.68 g/mol
LogP3.45
Rot. Bonds9

About [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate

[(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 135018750) has the molecular formula C26H39NO10Si and a molecular weight of 553.68 g/mol. Its IUPAC name is [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID135018750
Molecular FormulaC26H39NO10Si
Molecular Weight553.68 g/mol
Exact Mass553.23
IUPAC Name[(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)OCc2ccccc2)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H39NO10Si/c1-16(28)32-15-20-22(34-17(2)29)23(35-18(3)30)21(24(36-20)37-38(7,8)26(4,5)6)27-25(31)33-14-19-12-10-9-11-13-19/h9-13,20-24H,14-15H2,1-8H3,(H,27,31)/t20?,21?,22-,23?,24+/m1/s1
InChIKeyTUMAOLDJCMIWIT-MZBZACTISA-N
XLogP3.45
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
Methyl 2-((7-acetamido-6-(benzyloxy)-2,2-dimethylhexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy)propanoate
CID 4912949
2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
Bn-FucNAc
CID 156582324
benzyl 2-acetamido-2-deoxy-3-O-(2-O-methyl-beta-galactosyl)-beta-glucopyranoside
CID 3035538
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,6S)-3,4-dibenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511034
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,5S,6S)-3,4-dibenzyloxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511035
alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
2-{[(Benzyloxy)carbonyl]amino}-2-Deoxy-Beta-D-Glucopyranose
CID 13474484

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 135018750) is [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)OCc2ccccc2)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is TUMAOLDJCMIWIT-MZBZACTISA-N. The full InChI is InChI=1S/C26H39NO10Si/c1-16(28)32-15-20-22(34-17(2)29)23(35-18(3)30)21(24(36-20)37-38(7,8)26(4,5)6)27-25(31)33-14-19-12-10-9-11-13-19/h9-13,20-24H,14-15H2,1-8H3,(H,27,31)/t20?,21?,22-,23?,24+/m1/s1.
What are the key properties of [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 553.68 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3,4-diacetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 135018750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).