(1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane

C20H19N5O8S — CID 11973568

IUPAC(1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
SMILESCOc1ccc(CO[C@@H]2[C@H](Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H19N5O8S/c1-30-13-5-2-11(3-6-13)9-31-18-15-10-32-20(33-15)17(22-23-21)19(18)34-16-7-4-12(24(26)27)8-14(16)25(28)29/h2-8,15,17-20H,9-10H2,1H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyGYWRFBPNPQJPMJ-XIKSMUEASA-N
MW489.47 g/mol
LogP3.99
Rot. Bonds9

About (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 11973568) has the molecular formula C20H19N5O8S and a molecular weight of 489.47 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
PubChem CID11973568
Molecular FormulaC20H19N5O8S
Molecular Weight489.47 g/mol
Exact Mass489.10
IUPAC Name(1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane
SMILESCOc1ccc(CO[C@@H]2[C@H](Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H19N5O8S/c1-30-13-5-2-11(3-6-13)9-31-18-15-10-32-20(33-15)17(22-23-21)19(18)34-16-7-4-12(24(26)27)8-14(16)25(28)29/h2-8,15,17-20H,9-10H2,1H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyGYWRFBPNPQJPMJ-XIKSMUEASA-N
XLogP3.99
TPSA171.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane with MolForge

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Related Compounds

(2R)-2-[[(2S,3R,4R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
CID 86712096
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate
CID 6613471
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 140547975
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 11760316
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
CID 91184934
(1S,5R,6R,7R)-7-chloro-6-(2,4-dinitrophenyl)sulfanyl-8-oxabicyclo[3.2.1]octan-2-one
CID 134922319
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11456460
2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 91694395

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane (CID 11973568) is (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane is COc1ccc(CO[C@@H]2[C@H](Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)cc1.
What is the InChIKey of (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is GYWRFBPNPQJPMJ-XIKSMUEASA-N. The full InChI is InChI=1S/C20H19N5O8S/c1-30-13-5-2-11(3-6-13)9-31-18-15-10-32-20(33-15)17(22-23-21)19(18)34-16-7-4-12(24(26)27)8-14(16)25(28)29/h2-8,15,17-20H,9-10H2,1H3/t15-,17-,18+,19-,20-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 489.47 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R)-4-azido-3-(2,4-dinitrophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 11973568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).