4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid

C29H32F3N5O8 — CID 164519004

IUPAC4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Cc1cc(C2CCN(C(=O)O)CC2)on1
InChIInChI=1S/C29H32F3N5O8/c1-14(38)42-26-22(11-17-10-21(45-34-17)15-4-6-36(7-5-15)28(39)40)43-23-13-41-29(2,3)44-27(23)25(26)37-12-20(33-35-37)16-8-18(30)24(32)19(31)9-16/h8-10,12,15,22-23,25-27H,4-7,11,13H2,1-3H3,(H,39,40)/t22-,23-,25-,26+,27+/m1/s1
InChIKeyPSNCVSKDUIMTLZ-LAWNVLIOSA-N
MW635.60 g/mol
LogP3.84
Rot. Bonds6

About 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid

4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid (PubChem CID 164519004) has the molecular formula C29H32F3N5O8 and a molecular weight of 635.60 g/mol. Its IUPAC name is 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid
PubChem CID164519004
Molecular FormulaC29H32F3N5O8
Molecular Weight635.60 g/mol
Exact Mass635.22
IUPAC Name4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Cc1cc(C2CCN(C(=O)O)CC2)on1
InChIInChI=1S/C29H32F3N5O8/c1-14(38)42-26-22(11-17-10-21(45-34-17)15-4-6-36(7-5-15)28(39)40)43-23-13-41-29(2,3)44-27(23)25(26)37-12-20(33-35-37)16-8-18(30)24(32)19(31)9-16/h8-10,12,15,22-23,25-27H,4-7,11,13H2,1-3H3,(H,39,40)/t22-,23-,25-,26+,27+/m1/s1
InChIKeyPSNCVSKDUIMTLZ-LAWNVLIOSA-N
XLogP3.84
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 158180731
[(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
(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
ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 156643636
(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
4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
CID 164518992
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
[(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 170691945
4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]-4-hydroxypiperidine-1-carboxylic acid
CID 164519030
(2R,3R,4R,5R,6R)-2-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 172721035
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid (CID 164519004) is 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid is CC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Cc1cc(C2CCN(C(=O)O)CC2)on1.
What is the InChIKey of 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid?
The InChIKey is PSNCVSKDUIMTLZ-LAWNVLIOSA-N. The full InChI is InChI=1S/C29H32F3N5O8/c1-14(38)42-26-22(11-17-10-21(45-34-17)15-4-6-36(7-5-15)28(39)40)43-23-13-41-29(2,3)44-27(23)25(26)37-12-20(33-35-37)16-8-18(30)24(32)19(31)9-16/h8-10,12,15,22-23,25-27H,4-7,11,13H2,1-3H3,(H,39,40)/t22-,23-,25-,26+,27+/m1/s1.
What are the key properties of 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid?
4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid has a molecular weight of 635.60 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 164519004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).