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

C29H41NO8Si — CID 135018814

IUPAC[(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)OC(COCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H41NO8Si/c1-20(31)36-26-24(30-28(33)35-18-22-15-11-8-12-16-22)27(38-39(5,6)29(2,3)4)37-23(25(26)32)19-34-17-21-13-9-7-10-14-21/h7-16,23-27,32H,17-19H2,1-6H3,(H,30,33)/t23?,24?,25-,26?,27+/m1/s1
InChIKeyILWIEJRFCFQXJM-OWNWXFJWSA-N
MW559.73 g/mol
LogP4.54
Rot. Bonds10

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

[(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 135018814) has the molecular formula C29H41NO8Si and a molecular weight of 559.73 g/mol. Its IUPAC name is [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate
PubChem CID135018814
Molecular FormulaC29H41NO8Si
Molecular Weight559.73 g/mol
Exact Mass559.26
IUPAC Name[(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)OC(COCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H41NO8Si/c1-20(31)36-26-24(30-28(33)35-18-22-15-11-8-12-16-22)27(38-39(5,6)29(2,3)4)37-23(25(26)32)19-34-17-21-13-9-7-10-14-21/h7-16,23-27,32H,17-19H2,1-6H3,(H,30,33)/t23?,24?,25-,26?,27+/m1/s1
InChIKeyILWIEJRFCFQXJM-OWNWXFJWSA-N
XLogP4.54
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
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
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 135018814) is [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate is CC(=O)OC1C(NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)OC(COCc2ccccc2)[C@H]1O.
What is the InChIKey of [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The InChIKey is ILWIEJRFCFQXJM-OWNWXFJWSA-N. The full InChI is InChI=1S/C29H41NO8Si/c1-20(31)36-26-24(30-28(33)35-18-22-15-11-8-12-16-22)27(38-39(5,6)29(2,3)4)37-23(25(26)32)19-34-17-21-13-9-7-10-14-21/h7-16,23-27,32H,17-19H2,1-6H3,(H,30,33)/t23?,24?,25-,26?,27+/m1/s1.
What are the key properties of [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
[(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 559.73 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 135018814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).