(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H23N3O5 — CID 134831994

IUPAC(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C21H23N3O5/c1-25-21-17(23-24-22)19(26-12-14-8-4-2-5-9-14)18-16(28-21)13-27-20(29-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16?,17?,18-,19?,20?,21+/m1/s1
InChIKeySHJHXHNDUANYHU-KLEOGNQASA-N
MW397.43 g/mol
LogP3.74
Rot. Bonds6

About (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134831994) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID134831994
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C21H23N3O5/c1-25-21-17(23-24-22)19(26-12-14-8-4-2-5-9-14)18-16(28-21)13-27-20(29-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16?,17?,18-,19?,20?,21+/m1/s1
InChIKeySHJHXHNDUANYHU-KLEOGNQASA-N
XLogP3.74
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
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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Related Compounds

(6S,8S,8aR)-7-azido-6-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 174181018
[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
CID 177404156
(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11456460
[(2R,3R,4S,5R,6S)-2-[[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 102371933
(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
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 54576381
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11702261
[(2R,4aR,6R,7R,8R,8aS)-7-azido-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 11364976

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134831994) is (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1N=[N+]=[N-].
What is the InChIKey of (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is SHJHXHNDUANYHU-KLEOGNQASA-N. The full InChI is InChI=1S/C21H23N3O5/c1-25-21-17(23-24-22)19(26-12-14-8-4-2-5-9-14)18-16(28-21)13-27-20(29-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16?,17?,18-,19?,20?,21+/m1/s1.
What are the key properties of (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 397.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134831994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).