(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane

C35H37N3O6 — CID 71613692

IUPAC(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
SMILESCOc1ccc(COC[C@H]2O[C@H](N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H37N3O6/c1-39-30-19-17-29(18-20-30)21-40-25-31-32(41-22-26-11-5-2-6-12-26)33(42-23-27-13-7-3-8-14-27)34(35(44-31)37-38-36)43-24-28-15-9-4-10-16-28/h2-20,31-35H,21-25H2,1H3/t31-,32-,33+,34+,35+/m1/s1
InChIKeyCXLFSMGYUNLUKC-VABIIVNOSA-N
MW595.70 g/mol
LogP7.00
Rot. Bonds15

About (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane

(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 71613692) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
PubChem CID71613692
Molecular FormulaC35H37N3O6
Molecular Weight595.70 g/mol
Exact Mass595.27
IUPAC Name(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
SMILESCOc1ccc(COC[C@H]2O[C@H](N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H37N3O6/c1-39-30-19-17-29(18-20-30)21-40-25-31-32(41-22-26-11-5-2-6-12-26)33(42-23-27-13-7-3-8-14-27)34(35(44-31)37-38-36)43-24-28-15-9-4-10-16-28/h2-20,31-35H,21-25H2,1H3/t31-,32-,33+,34+,35+/m1/s1
InChIKeyCXLFSMGYUNLUKC-VABIIVNOSA-N
XLogP7.00
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 57.00
H-Bond Donors ≤ 50
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

(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2R,3S,4R,5R)-2-azido-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 101099075
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
CID 91184934
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol
CID 11423426
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane (CID 71613692) is (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane is COc1ccc(COC[C@H]2O[C@H](N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is CXLFSMGYUNLUKC-VABIIVNOSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-39-30-19-17-29(18-20-30)21-40-25-31-32(41-22-26-11-5-2-6-12-26)33(42-23-27-13-7-3-8-14-27)34(35(44-31)37-38-36)43-24-28-15-9-4-10-16-28/h2-20,31-35H,21-25H2,1H3/t31-,32-,33+,34+,35+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane?
(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 595.70 g/mol, XLogP of 7.00, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 71613692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).