2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid

C18H24FN3O6 — CID 166845268

IUPAC2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
SMILESCC(C)(F)N/N=N/[C@@H]1[C@@H](O)[C@H](CC(=O)O)O[C@@H]2COC(c3ccccc3)O[C@H]12
InChIInChI=1S/C18H24FN3O6/c1-18(2,19)21-22-20-14-15(25)11(8-13(23)24)27-12-9-26-17(28-16(12)14)10-6-4-3-5-7-10/h3-7,11-12,14-17,25H,8-9H2,1-2H3,(H,20,21)(H,23,24)/t11-,12+,14+,15-,16-,17?/m0/s1
InChIKeyQDHGLDRNWTTWQU-WGPOZBQBSA-N
MW397.40 g/mol
LogP1.73
Rot. Bonds6

About 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid

2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid (PubChem CID 166845268) has the molecular formula C18H24FN3O6 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
PubChem CID166845268
Molecular FormulaC18H24FN3O6
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid
SMILESCC(C)(F)N/N=N/[C@@H]1[C@@H](O)[C@H](CC(=O)O)O[C@@H]2COC(c3ccccc3)O[C@H]12
InChIInChI=1S/C18H24FN3O6/c1-18(2,19)21-22-20-14-15(25)11(8-13(23)24)27-12-9-26-17(28-16(12)14)10-6-4-3-5-7-10/h3-7,11-12,14-17,25H,8-9H2,1-2H3,(H,20,21)(H,23,24)/t11-,12+,14+,15-,16-,17?/m0/s1
InChIKeyQDHGLDRNWTTWQU-WGPOZBQBSA-N
XLogP1.73
TPSA121.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
The IUPAC name of 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid (CID 166845268) is 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
The canonical SMILES for 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid is CC(C)(F)N/N=N/[C@@H]1[C@@H](O)[C@H](CC(=O)O)O[C@@H]2COC(c3ccccc3)O[C@H]12.
What is the InChIKey of 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
The InChIKey is QDHGLDRNWTTWQU-WGPOZBQBSA-N. The full InChI is InChI=1S/C18H24FN3O6/c1-18(2,19)21-22-20-14-15(25)11(8-13(23)24)27-12-9-26-17(28-16(12)14)10-6-4-3-5-7-10/h3-7,11-12,14-17,25H,8-9H2,1-2H3,(H,20,21)(H,23,24)/t11-,12+,14+,15-,16-,17?/m0/s1.
What are the key properties of 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid?
2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid has a molecular weight of 397.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6S,7R,8R,8aR)-8-[(2-fluoropropan-2-ylamino)diazenyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetic acid is sourced from PubChem (CID 166845268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).