(1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C25H20N2O5S — CID 101262233

IUPAC(1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESO=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)O[C@@]3(O[C@H](c4ccccc4)CN13)S[C@H]2c1ccccc1
InChIInChI=1S/C25H20N2O5S/c28-24-21-22(18-12-7-13-19(14-18)27(29)30)32-25(33-23(21)17-10-5-2-6-11-17)26(24)15-20(31-25)16-8-3-1-4-9-16/h1-14,20-23H,15H2/t20-,21-,22+,23-,25+/m0/s1
InChIKeyOIVRQANDJSFIFB-LYVDORBWSA-N
MW460.51 g/mol
LogP4.98
Rot. Bonds4

About (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

(1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 101262233) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
PubChem CID101262233
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name(1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESO=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)O[C@@]3(O[C@H](c4ccccc4)CN13)S[C@H]2c1ccccc1
InChIInChI=1S/C25H20N2O5S/c28-24-21-22(18-12-7-13-19(14-18)27(29)30)32-25(33-23(21)17-10-5-2-6-11-17)26(24)15-20(31-25)16-8-3-1-4-9-16/h1-14,20-23H,15H2/t20-,21-,22+,23-,25+/m0/s1
InChIKeyOIVRQANDJSFIFB-LYVDORBWSA-N
XLogP4.98
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12982608
4-Methyl-8-(4-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 72778021
4-Methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135057513
(1R,3R,4S,7R,8R,11R)-4-methyl-8-(4-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 11271446
(1R,4S,7R,8S,11R)-8-(4-nitrophenyl)-11-phenyl-4-propan-2-yl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12075696
(1R,4R,7S,8R,11R)-3,3-dimethyl-8-(3-nitrophenyl)-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 24759408
(1R,4R,7S,8R,11R)-3,3-dimethyl-8-(4-nitrophenyl)-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 24759409
(1R,4S,7S,8S,11R)-3,3-dimethyl-8-(3-nitrophenyl)-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 24759410
(1S,3R,7R,8R,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101262226
(1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 177384696
(1S,3R,7R,8R,11R)-8-(4-nitrophenyl)-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 177456862
(1S,3R,7R,8S,11R)-8-(4-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 177523215

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The IUPAC name of (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 101262233) is (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.
What is the SMILES notation for (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The canonical SMILES for (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is O=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)O[C@@]3(O[C@H](c4ccccc4)CN13)S[C@H]2c1ccccc1.
What is the InChIKey of (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The InChIKey is OIVRQANDJSFIFB-LYVDORBWSA-N. The full InChI is InChI=1S/C25H20N2O5S/c28-24-21-22(18-12-7-13-19(14-18)27(29)30)32-25(33-23(21)17-10-5-2-6-11-17)26(24)15-20(31-25)16-8-3-1-4-9-16/h1-14,20-23H,15H2/t20-,21-,22+,23-,25+/m0/s1.
What are the key properties of (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
(1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 460.51 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,8S,11R)-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 101262233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).