(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol

C33H28BrClF2N4O6S — CID 175239096

IUPAC(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
SMILESCOc1ccc(COc2c(F)cc(CO[C@H]3[C@@H](S)O[C@@H]4COC(c5ccccc5)O[C@@H]4C3(N=[N+]=[N-])c3cc(Cl)cnc3Br)cc2F)cc1
InChIInChI=1S/C33H28BrClF2N4O6S/c1-42-22-9-7-18(8-10-22)15-43-27-24(36)11-19(12-25(27)37)16-44-29-32(48)46-26-17-45-31(20-5-3-2-4-6-20)47-28(26)33(29,40-41-38)23-13-21(35)14-39-30(23)34/h2-14,26,28-29,31-32,48H,15-17H2,1H3/t26-,28+,29+,31?,32-,33?/m1/s1
InChIKeyHYFRNANKXQHTNU-ZQUSEGHXSA-N
MW762.03 g/mol
LogP8.22
Rot. Bonds10

About (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol

(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol (PubChem CID 175239096) has the molecular formula C33H28BrClF2N4O6S and a molecular weight of 762.03 g/mol. Its IUPAC name is (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol.

Molecular Properties

Compound Name(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
PubChem CID175239096
Molecular FormulaC33H28BrClF2N4O6S
Molecular Weight762.03 g/mol
Exact Mass760.06
IUPAC Name(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
SMILESCOc1ccc(COc2c(F)cc(CO[C@H]3[C@@H](S)O[C@@H]4COC(c5ccccc5)O[C@@H]4C3(N=[N+]=[N-])c3cc(Cl)cnc3Br)cc2F)cc1
InChIInChI=1S/C33H28BrClF2N4O6S/c1-42-22-9-7-18(8-10-22)15-43-27-24(36)11-19(12-25(27)37)16-44-29-32(48)46-26-17-45-31(20-5-3-2-4-6-20)47-28(26)33(29,40-41-38)23-13-21(35)14-39-30(23)34/h2-14,26,28-29,31-32,48H,15-17H2,1H3/t26-,28+,29+,31?,32-,33?/m1/s1
InChIKeyHYFRNANKXQHTNU-ZQUSEGHXSA-N
XLogP8.22
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.03
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol with MolForge

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Related Compounds

(4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
CID 175165012
2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid
CID 175239036
3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile
CID 174038449
(4aR,6R,7S,8aR)-8,8-difluoro-6-methoxy-2-phenyl-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 14864651
5-[(4aR,7R,8aR)-8-azido-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 174226767
[(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 11364976
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate
CID 102191031
(4aR,6R,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 68732319
[4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane
CID 102425032
[(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126686286
(4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 46844679

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
The IUPAC name of (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol (CID 175239096) is (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol.
What is the SMILES notation for (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
The canonical SMILES for (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol is COc1ccc(COc2c(F)cc(CO[C@H]3[C@@H](S)O[C@@H]4COC(c5ccccc5)O[C@@H]4C3(N=[N+]=[N-])c3cc(Cl)cnc3Br)cc2F)cc1.
What is the InChIKey of (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
The InChIKey is HYFRNANKXQHTNU-ZQUSEGHXSA-N. The full InChI is InChI=1S/C33H28BrClF2N4O6S/c1-42-22-9-7-18(8-10-22)15-43-27-24(36)11-19(12-25(27)37)16-44-29-32(48)46-26-17-45-31(20-5-3-2-4-6-20)47-28(26)33(29,40-41-38)23-13-21(35)14-39-30(23)34/h2-14,26,28-29,31-32,48H,15-17H2,1H3/t26-,28+,29+,31?,32-,33?/m1/s1.
What are the key properties of (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol has a molecular weight of 762.03 g/mol, XLogP of 8.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol is sourced from PubChem (CID 175239096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).