(3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol

C26H31N3O7 — CID 118026638

IUPAC(3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol
SMILESCC1[C@H](O[C@H]2C(OCc3ccccc3)C(N=[N+]=[N-])[C@@H]3OC[C@@H]2O3)OC[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H31N3O7/c1-16-22(31-12-17-8-4-2-5-9-17)19(30)14-33-25(16)36-23-20-15-34-26(35-20)21(28-29-27)24(23)32-13-18-10-6-3-7-11-18/h2-11,16,19-26,30H,12-15H2,1H3/t16?,19-,20-,21?,22-,23+,24?,25-,26+/m0/s1
InChIKeyGDDCPXZAUGIHEO-AVTHHOQBSA-N
MW497.55 g/mol
LogP3.33
Rot. Bonds9

About (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol

(3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol (PubChem CID 118026638) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol
PubChem CID118026638
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name(3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol
SMILESCC1[C@H](O[C@H]2C(OCc3ccccc3)C(N=[N+]=[N-])[C@@H]3OC[C@@H]2O3)OC[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H31N3O7/c1-16-22(31-12-17-8-4-2-5-9-17)19(30)14-33-25(16)36-23-20-15-34-26(35-20)21(28-29-27)24(23)32-13-18-10-6-3-7-11-18/h2-11,16,19-26,30H,12-15H2,1H3/t16?,19-,20-,21?,22-,23+,24?,25-,26+/m0/s1
InChIKeyGDDCPXZAUGIHEO-AVTHHOQBSA-N
XLogP3.33
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol?
The IUPAC name of (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol (CID 118026638) is (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol?
The canonical SMILES for (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol is CC1[C@H](O[C@H]2C(OCc3ccccc3)C(N=[N+]=[N-])[C@@H]3OC[C@@H]2O3)OC[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol?
The InChIKey is GDDCPXZAUGIHEO-AVTHHOQBSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-16-22(31-12-17-8-4-2-5-9-17)19(30)14-33-25(16)36-23-20-15-34-26(35-20)21(28-29-27)24(23)32-13-18-10-6-3-7-11-18/h2-11,16,19-26,30H,12-15H2,1H3/t16?,19-,20-,21?,22-,23+,24?,25-,26+/m0/s1.
What are the key properties of (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol?
(3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol has a molecular weight of 497.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 118026638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).