(2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide

C48H89N3O10Si4 — CID 56649963

IUPAC(2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide
SMILESCO[C@H](C(=O)N=[N+]=[N-])[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCOCC[Si](C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O2)O1
InChIInChI=1S/C48H89N3O10Si4/c1-31-33-26-35(58-44(53)41(33)37(60-64(20,21)46(6,7)8)27-34(31)56-30-55-24-25-62(15,16)17)32(2)36(59-63(18,19)45(3,4)5)28-39-48(12,13)40(61-65(22,23)47(9,10)11)29-38(57-39)42(54-14)43(52)50-51-49/h27,32,35-36,38-40,42H,24-26,28-30H2,1-23H3/t32-,35+,36-,38-,39+,40+,42-/m0/s1
InChIKeySLAPABPNIBYVEE-XHLVKJTNSA-N
MW980.59 g/mol
LogP12.99
Rot. Bonds19

About (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide

(2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide (PubChem CID 56649963) has the molecular formula C48H89N3O10Si4 and a molecular weight of 980.59 g/mol. Its IUPAC name is (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide.

Molecular Properties

Compound Name(2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide
PubChem CID56649963
Molecular FormulaC48H89N3O10Si4
Molecular Weight980.59 g/mol
Exact Mass979.56
IUPAC Name(2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide
SMILESCO[C@H](C(=O)N=[N+]=[N-])[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCOCC[Si](C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O2)O1
InChIInChI=1S/C48H89N3O10Si4/c1-31-33-26-35(58-44(53)41(33)37(60-64(20,21)46(6,7)8)27-34(31)56-30-55-24-25-62(15,16)17)32(2)36(59-63(18,19)45(3,4)5)28-39-48(12,13)40(61-65(22,23)47(9,10)11)29-38(57-39)42(54-14)43(52)50-51-49/h27,32,35-36,38-40,42H,24-26,28-30H2,1-23H3/t32-,35+,36-,38-,39+,40+,42-/m0/s1
InChIKeySLAPABPNIBYVEE-XHLVKJTNSA-N
XLogP12.99
TPSA156.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.59
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide with MolForge

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Launch Full Analysis

Related Compounds

2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate
CID 56649964
methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate
CID 101374832
[(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate
CID 134831652
[(3R)-3-[(E,2R,3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-10-[[(2S,3S)-3-methoxy-5-methyl-6-phenylmethoxy-2-tri(propan-2-yl)silyloxyhexanoyl]amino]-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate
CID 102319252
(2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide
CID 11342940
1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate
CID 159387982
N-[(S)-[(2S,6R)-6-[3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
CID 23231719
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 42642875
N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide
CID 143918716
(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11155091
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
methyl 1,8-dimethoxy-9-oxo-3-(2-trimethylsilylethoxymethoxy)xanthene-4-carboxylate
CID 10742636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide?
The IUPAC name of (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide (CID 56649963) is (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide.
What is the SMILES notation for (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide?
The canonical SMILES for (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide is CO[C@H](C(=O)N=[N+]=[N-])[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCOCC[Si](C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O2)O1.
What is the InChIKey of (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide?
The InChIKey is SLAPABPNIBYVEE-XHLVKJTNSA-N. The full InChI is InChI=1S/C48H89N3O10Si4/c1-31-33-26-35(58-44(53)41(33)37(60-64(20,21)46(6,7)8)27-34(31)56-30-55-24-25-62(15,16)17)32(2)36(59-63(18,19)45(3,4)5)28-39-48(12,13)40(61-65(22,23)47(9,10)11)29-38(57-39)42(54-14)43(52)50-51-49/h27,32,35-36,38-40,42H,24-26,28-30H2,1-23H3/t32-,35+,36-,38-,39+,40+,42-/m0/s1.
What are the key properties of (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide?
(2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide has a molecular weight of 980.59 g/mol, XLogP of 12.99, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-2-methoxyacetyl azide is sourced from PubChem (CID 56649963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).