4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C28H31N3O4 — CID 3720438

IUPAC4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(N=[N+]=[N-])C1OCc1ccccc1
InChIInChI=1S/C28H31N3O4/c1-21-27(33-18-23-13-7-3-8-14-23)26(30-31-29)28(34-19-24-15-9-4-10-16-24)25(35-21)20-32-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20H2,1H3
InChIKeyVVFJFHUWEBEJBT-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.84
Rot. Bonds11

About 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 3720438) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID3720438
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(N=[N+]=[N-])C1OCc1ccccc1
InChIInChI=1S/C28H31N3O4/c1-21-27(33-18-23-13-7-3-8-14-23)26(30-31-29)28(34-19-24-15-9-4-10-16-24)25(35-21)20-32-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20H2,1H3
InChIKeyVVFJFHUWEBEJBT-UHFFFAOYSA-N
XLogP5.84
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 11813096
(2R,3S,4R,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 10815212
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
CID 118563862
(2R,3S,4R,5R)-2-azido-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 101099075
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 3720438) is 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC1OC(COCc2ccccc2)C(OCc2ccccc2)C(N=[N+]=[N-])C1OCc1ccccc1.
What is the InChIKey of 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is VVFJFHUWEBEJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-21-27(33-18-23-13-7-3-8-14-23)26(30-31-29)28(34-19-24-15-9-4-10-16-24)25(35-21)20-32-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20H2,1H3.
What are the key properties of 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 473.57 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 3720438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).