(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

C42H50N2O6Si — CID 71514390

IUPAC(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](O)[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/C42H50N2O6Si/c1-28(2)31-16-15-17-32(26-31)43-36-37(45)42(29(3)50-38(44-42)30-22-24-33(48-8)25-23-30)40(7,46)41(36,47)27-49-51(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,43,45-47H,1,27H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyFJJWAZSKICIXBJ-JIQHPXABSA-N
MW706.96 g/mol
LogP5.55
Rot. Bonds10

About (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

(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 (PubChem CID 71514390) has the molecular formula C42H50N2O6Si and a molecular weight of 706.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71514390
Molecular FormulaC42H50N2O6Si
Molecular Weight706.96 g/mol
Exact Mass706.34
IUPAC Name(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](O)[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/C42H50N2O6Si/c1-28(2)31-16-15-17-32(26-31)43-36-37(45)42(29(3)50-38(44-42)30-22-24-33(48-8)25-23-30)40(7,46)41(36,47)27-49-51(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,43,45-47H,1,27H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyFJJWAZSKICIXBJ-JIQHPXABSA-N
XLogP5.55
TPSA112.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.96
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)c1cccc(N[C@H]2[C@H](O)[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)-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?
The InChIKey is FJJWAZSKICIXBJ-JIQHPXABSA-N. The full InChI is InChI=1S/C42H50N2O6Si/c1-28(2)31-16-15-17-32(26-31)43-36-37(45)42(29(3)50-38(44-42)30-22-24-33(48-8)25-23-30)40(7,46)41(36,47)27-49-51(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,43,45-47H,1,27H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 706.96 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71514390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).