(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

C24H26N2O5S — CID 24759408

IUPAC(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
SMILESCC(C)[C@H]1N2C(=O)[C@@H]3[C@H](c4cccc([N+](=O)[O-])c4)O[C@]2(OC1(C)C)S[C@H]3c1ccccc1
InChIInChI=1S/C24H26N2O5S/c1-14(2)21-23(3,4)31-24-25(21)22(27)18(20(32-24)15-9-6-5-7-10-15)19(30-24)16-11-8-12-17(13-16)26(28)29/h5-14,18-21H,1-4H3/t18-,19+,20+,21-,24-/m1/s1
InChIKeyZFPQDFOONFNYLU-IZBDVAQHSA-N
MW454.55 g/mol
LogP5.04
Rot. Bonds4

About (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

(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 (PubChem CID 24759408) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24759408
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name(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
SMILESCC(C)[C@H]1N2C(=O)[C@@H]3[C@H](c4cccc([N+](=O)[O-])c4)O[C@]2(OC1(C)C)S[C@H]3c1ccccc1
InChIInChI=1S/C24H26N2O5S/c1-14(2)21-23(3,4)31-24-25(21)22(27)18(20(32-24)15-9-6-5-7-10-15)19(30-24)16-11-8-12-17(13-16)26(28)29/h5-14,18-21H,1-4H3/t18-,19+,20+,21-,24-/m1/s1
InChIKeyZFPQDFOONFNYLU-IZBDVAQHSA-N
XLogP5.04
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.04
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-(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,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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1N2C(=O)[C@@H]3[C@H](c4cccc([N+](=O)[O-])c4)O[C@]2(OC1(C)C)S[C@H]3c1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZFPQDFOONFNYLU-IZBDVAQHSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-14(2)21-23(3,4)31-24-25(21)22(27)18(20(32-24)15-9-6-5-7-10-15)19(30-24)16-11-8-12-17(13-16)26(28)29/h5-14,18-21H,1-4H3/t18-,19+,20+,21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24759408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).