(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

C43H51N5O6Si — CID 71514630

About (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

(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 (PubChem CID 71514630) has the molecular formula C43H51N5O6Si and a molecular weight of 762.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71514630
• Molecular Formula: C43H51N5O6Si
• Molecular Weight: 762.00 g/mol
• Exact Mass: 761.36
• IUPAC Name: (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
• SMILES: C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@]3([C@H](C)OC(=O)N3Cc3ccc(OC)cc3)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
• InChI: InChI=1S/C43H51N5O6Si/c1-29(2)32-16-15-17-33(26-32)45-37-38(46-47-44)43(30(3)54-39(49)48(43)27-31-22-24-34(52-8)25-23-31)41(7,50)42(37,51)28-53-55(40(4,5)6,35-18-11-9-12-19-35)36-20-13-10-14-21-36/h9-26,30,37-38,45,50-51H,1,27-28H2,2-8H3/t30-,37-,38-,41-,42+,43-/m0/s1
• InChIKey: RFGVQVVNITYJDC-YZTRKIPBSA-N
• XLogP: 7.04
• TPSA: 149.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.00
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@]3([C@H](C)OC(=O)N3Cc3ccc(OC)cc3)[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]-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?

The InChIKey is RFGVQVVNITYJDC-YZTRKIPBSA-N. The full InChI is InChI=1S/C43H51N5O6Si/c1-29(2)32-16-15-17-33(26-32)45-37-38(46-47-44)43(30(3)54-39(49)48(43)27-31-22-24-34(52-8)25-23-31)41(7,50)42(37,51)28-53-55(40(4,5)6,35-18-11-9-12-19-35)36-20-13-10-14-21-36/h9-26,30,37-38,45,50-51H,1,27-28H2,2-8H3/t30-,37-,38-,41-,42+,43-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 762.00 g/mol, XLogP of 7.04, 12 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]-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 is sourced from PubChem (CID 71514630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).