(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol

C42H49N5O5Si — CID 53310221

IUPAC(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@]3(N=C(c4ccc(OC)cc4)O[C@H]3C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C42H49N5O5Si/c1-28(2)31-16-15-17-32(26-31)44-36-37(46-47-43)42(29(3)52-38(45-42)30-22-24-33(50-8)25-23-30)40(7,48)41(36,49)27-51-53(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,44,48-49H,1,27H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyMJJCRWWAAHEUQK-JIQHPXABSA-N
MW731.97 g/mol
LogP6.86
Rot. Bonds11

About (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol

(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol (PubChem CID 53310221) has the molecular formula C42H49N5O5Si and a molecular weight of 731.97 g/mol. Its IUPAC name is (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol.

Molecular Properties

Compound Name(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
PubChem CID53310221
Molecular FormulaC42H49N5O5Si
Molecular Weight731.97 g/mol
Exact Mass731.35
IUPAC Name(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@]3(N=C(c4ccc(OC)cc4)O[C@H]3C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C42H49N5O5Si/c1-28(2)31-16-15-17-32(26-31)44-36-37(46-47-43)42(29(3)52-38(45-42)30-22-24-33(50-8)25-23-30)40(7,48)41(36,49)27-51-53(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,44,48-49H,1,27H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyMJJCRWWAAHEUQK-JIQHPXABSA-N
XLogP6.86
TPSA141.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.97
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol with MolForge

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Related Compounds

(4S,5R,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-[3-(trifluoromethyl)anilino]-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
CID 162535194
[(1S)-1-[(1R,2R,3S,4S)-1-amino-5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydroxy-2-methyl-4-[3-(trifluoromethyl)anilino]cyclopentyl]ethyl] 4-methoxybenzoate
CID 162535376
[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydroxy-2-methyl-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] 4-methoxybenzoate
CID 53310222
(4S,5R,6S,7S,8S,9R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-6,8,9-triol
CID 71514390
(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol
CID 71514629
(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 71514630
(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 71514851
[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] 4-methoxybenzoate
CID 71515054
(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol
CID 71515055
(1R,2S,3S,4S,5R)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-5-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-4-(phenylmethoxymethyl)-3-N-(3-prop-1-en-2-ylphenyl)cyclopentane-1,3-diamine
CID 71515248
N-[(1S,2S,3R,4R,5S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-4-isocyanato-3-methyl-3-phenylmethoxy-4-[(1S)-1-phenylmethoxyethyl]-2-(phenylmethoxymethyl)cyclopentyl]-3-prop-1-en-2-ylaniline
CID 71515249
(5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
CID 177424749

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol?
The IUPAC name of (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol (CID 53310221) is (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol.
What is the SMILES notation for (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol?
The canonical SMILES for (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@]3(N=C(c4ccc(OC)cc4)O[C@H]3C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol?
The InChIKey is MJJCRWWAAHEUQK-JIQHPXABSA-N. The full InChI is InChI=1S/C42H49N5O5Si/c1-28(2)31-16-15-17-32(26-31)44-36-37(46-47-43)42(29(3)52-38(45-42)30-22-24-33(50-8)25-23-30)40(7,48)41(36,49)27-51-53(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,44,48-49H,1,27H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1.
What are the key properties of (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol?
(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol has a molecular weight of 731.97 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol is sourced from PubChem (CID 53310221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).