[(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate

C28H29N7O8S2 — CID 10484443

IUPAC[(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate
SMILESC[C@@H]1O[C@H](O[C@@H]2C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c3ccccc3)C3(C2)SCCS3)C[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N7O8S2/c1-16-24(42-26(36)18-7-9-19(10-8-18)35(38)39)21(31-33-29)14-23(40-16)41-20-13-22(32-34-30)25(28(15-20)44-11-12-45-28)43-27(37)17-5-3-2-4-6-17/h2-10,16,20-25H,11-15H2,1H3/t16-,20+,21-,22+,23+,24-,25-/m0/s1
InChIKeyQFZPNFIGOWVKJM-HCQCJEEXSA-N
MW655.72 g/mol
LogP6.19
Rot. Bonds9

About [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate

[(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate (PubChem CID 10484443) has the molecular formula C28H29N7O8S2 and a molecular weight of 655.72 g/mol. Its IUPAC name is [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate
PubChem CID10484443
Molecular FormulaC28H29N7O8S2
Molecular Weight655.72 g/mol
Exact Mass655.15
IUPAC Name[(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate
SMILESC[C@@H]1O[C@H](O[C@@H]2C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c3ccccc3)C3(C2)SCCS3)C[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N7O8S2/c1-16-24(42-26(36)18-7-9-19(10-8-18)35(38)39)21(31-33-29)14-23(40-16)41-20-13-22(32-34-30)25(28(15-20)44-11-12-45-28)43-27(37)17-5-3-2-4-6-17/h2-10,16,20-25H,11-15H2,1H3/t16-,20+,21-,22+,23+,24-,25-/m0/s1
InChIKeyQFZPNFIGOWVKJM-HCQCJEEXSA-N
XLogP6.19
TPSA211.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate with MolForge

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Related Compounds

1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid
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CID 58498894
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CID 102461634
[(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate
CID 102035211
[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate
CID 123661373
[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
CID 70477955
[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
CID 143964092
[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 89457548
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate
CID 168793328
[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate
CID 163635230
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate (CID 10484443) is [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate is C[C@@H]1O[C@H](O[C@@H]2C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c3ccccc3)C3(C2)SCCS3)C[C@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate?
The InChIKey is QFZPNFIGOWVKJM-HCQCJEEXSA-N. The full InChI is InChI=1S/C28H29N7O8S2/c1-16-24(42-26(36)18-7-9-19(10-8-18)35(38)39)21(31-33-29)14-23(40-16)41-20-13-22(32-34-30)25(28(15-20)44-11-12-45-28)43-27(37)17-5-3-2-4-6-17/h2-10,16,20-25H,11-15H2,1H3/t16-,20+,21-,22+,23+,24-,25-/m0/s1.
What are the key properties of [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate?
[(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate has a molecular weight of 655.72 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 10484443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).