(4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol

C20H26F3N3O5 — CID 167286000

IUPAC(4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol
SMILESCC1(C)OC[C@H]2O[C@@]3(CCCO3)[C@H](O)[C@@H](N(N)/C=C(\N)c3cc(F)c(F)c(F)c3)[C@H]2O1
InChIInChI=1S/C20H26F3N3O5/c1-19(2)29-9-14-17(31-19)16(18(27)20(30-14)4-3-5-28-20)26(25)8-13(24)10-6-11(21)15(23)12(22)7-10/h6-8,14,16-18,27H,3-5,9,24-25H2,1-2H3/b13-8-/t14-,16+,17+,18-,20+/m1/s1
InChIKeyPUUVGMMHQATUDQ-SWTSQIEHSA-N
MW445.44 g/mol
LogP1.32
Rot. Bonds3

About (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol

(4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol (PubChem CID 167286000) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol
PubChem CID167286000
Molecular FormulaC20H26F3N3O5
Molecular Weight445.44 g/mol
Exact Mass445.18
IUPAC Name(4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol
SMILESCC1(C)OC[C@H]2O[C@@]3(CCCO3)[C@H](O)[C@@H](N(N)/C=C(\N)c3cc(F)c(F)c(F)c3)[C@H]2O1
InChIInChI=1S/C20H26F3N3O5/c1-19(2)29-9-14-17(31-19)16(18(27)20(30-14)4-3-5-28-20)26(25)8-13(24)10-6-11(21)15(23)12(22)7-10/h6-8,14,16-18,27H,3-5,9,24-25H2,1-2H3/b13-8-/t14-,16+,17+,18-,20+/m1/s1
InChIKeyPUUVGMMHQATUDQ-SWTSQIEHSA-N
XLogP1.32
TPSA112.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol with MolForge

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Related Compounds

methyl (2R)-2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxypropanoate
CID 166457208
methyl 2-[(4aR,6S,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoate
CID 174231526
1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 175838195
2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoic acid
CID 166457287
(2R)-2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoic acid
CID 166457134
[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl] 3-(trifluoromethyl)benzoate
CID 167285923
(1S,3R,8R,9S,10R,12R)-6,6-dimethyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-2,5,7,11,16-pentaoxatetracyclo[11.2.1.01,10.03,8]hexadecane-12-carboxylic acid
CID 167285981
(4aR,6R,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-7-trimethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156637332
(4aR,5'R,7R,8R,8aS)-2,2,5'-trimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7,8-diol
CID 132509065
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
methyl 2-[(4aR,6S,7R,8S,8aR)-2,2,4'-trimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-yl]oxyacetate
CID 166457459
[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 156643735

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol?
The IUPAC name of (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol (CID 167286000) is (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol is CC1(C)OC[C@H]2O[C@@]3(CCCO3)[C@H](O)[C@@H](N(N)/C=C(\N)c3cc(F)c(F)c(F)c3)[C@H]2O1.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol?
The InChIKey is PUUVGMMHQATUDQ-SWTSQIEHSA-N. The full InChI is InChI=1S/C20H26F3N3O5/c1-19(2)29-9-14-17(31-19)16(18(27)20(30-14)4-3-5-28-20)26(25)8-13(24)10-6-11(21)15(23)12(22)7-10/h6-8,14,16-18,27H,3-5,9,24-25H2,1-2H3/b13-8-/t14-,16+,17+,18-,20+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol?
(4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol has a molecular weight of 445.44 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-7-ol is sourced from PubChem (CID 167286000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).