(1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol

C21H23N3O5 — CID 62707229

IUPAC(1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol
SMILES[N-]=[N+]=NC1[C@@H](OCc2ccccc2)[C@@H]2OCO[C@@H](C2O)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23N3O5/c22-24-23-16-18(26-11-14-7-3-1-4-8-14)20-17(25)21(29-13-28-20)19(16)27-12-15-9-5-2-6-10-15/h1-10,16-21,25H,11-13H2/t16?,17?,18-,19+,20-,21+
InChIKeyYAGGMPVMAOICSY-CAYXJYMISA-N
MW397.43 g/mol
LogP2.95
Rot. Bonds7

About (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol

(1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol (PubChem CID 62707229) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol
PubChem CID62707229
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol
SMILES[N-]=[N+]=NC1[C@@H](OCc2ccccc2)[C@@H]2OCO[C@@H](C2O)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23N3O5/c22-24-23-16-18(26-11-14-7-3-1-4-8-14)20-17(25)21(29-13-28-20)19(16)27-12-15-9-5-2-6-10-15/h1-10,16-21,25H,11-13H2/t16?,17?,18-,19+,20-,21+
InChIKeyYAGGMPVMAOICSY-CAYXJYMISA-N
XLogP2.95
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol (CID 62707229) is (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol is [N-]=[N+]=NC1[C@@H](OCc2ccccc2)[C@@H]2OCO[C@@H](C2O)[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol?
The InChIKey is YAGGMPVMAOICSY-CAYXJYMISA-N. The full InChI is InChI=1S/C21H23N3O5/c22-24-23-16-18(26-11-14-7-3-1-4-8-14)20-17(25)21(29-13-28-20)19(16)27-12-15-9-5-2-6-10-15/h1-10,16-21,25H,11-13H2/t16?,17?,18-,19+,20-,21+.
What are the key properties of (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol?
(1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol has a molecular weight of 397.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 62707229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).