[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate

C24H21N3O6 — CID 102239668

IUPAC[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2COC(c3ccc4ccccc4c3)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H21N3O6/c25-27-26-19-20(28)21-18(31-24(19)33-22(29)15-7-2-1-3-8-15)13-30-23(32-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18-21,23-24,28H,13H2/t18-,19-,20-,21-,23?,24+/m1/s1
InChIKeyUCRMIVQCAUPWPB-SKYFNDDLSA-N
MW447.45 g/mol
LogP3.88
Rot. Bonds4

About [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate

[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (PubChem CID 102239668) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
PubChem CID102239668
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2COC(c3ccc4ccccc4c3)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H21N3O6/c25-27-26-19-20(28)21-18(31-24(19)33-22(29)15-7-2-1-3-8-15)13-30-23(32-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18-21,23-24,28H,13H2/t18-,19-,20-,21-,23?,24+/m1/s1
InChIKeyUCRMIVQCAUPWPB-SKYFNDDLSA-N
XLogP3.88
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
[(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 11670967
(2S,4aR,6S,7S,8S,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 100900575
(6R,7R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097823
(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101265719
(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91440035
(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 22883719
(4aR,6R,7R,8R,8aS)-6-methoxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101384545
(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 11277795
(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 54384399
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate (CID 102239668) is [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate is [N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@@H]2COC(c3ccc4ccccc4c3)O[C@H]2[C@@H]1O.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
The InChIKey is UCRMIVQCAUPWPB-SKYFNDDLSA-N. The full InChI is InChI=1S/C24H21N3O6/c25-27-26-19-20(28)21-18(31-24(19)33-22(29)15-7-2-1-3-8-15)13-30-23(32-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18-21,23-24,28H,13H2/t18-,19-,20-,21-,23?,24+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate?
[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate has a molecular weight of 447.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate is sourced from PubChem (CID 102239668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).