(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol

C30H35N3O8 — CID 91184934

IUPAC(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
SMILESCOc1ccc(COC[C@H]2OC(O)[C@H](N=[N+]=[N-])[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35N3O8/c1-35-23-10-4-20(5-11-23)16-38-19-26-28(39-17-21-6-12-24(36-2)13-7-21)29(27(32-33-31)30(34)41-26)40-18-22-8-14-25(37-3)15-9-22/h4-15,26-30,34H,16-19H2,1-3H3/t26-,27-,28-,29-,30?/m1/s1
InChIKeyJJKNDTXWWLMMCX-BBSOXUCDSA-N
MW565.62 g/mol
LogP4.80
Rot. Bonds14

About (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol

(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol (PubChem CID 91184934) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
PubChem CID91184934
Molecular FormulaC30H35N3O8
Molecular Weight565.62 g/mol
Exact Mass565.24
IUPAC Name(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
SMILESCOc1ccc(COC[C@H]2OC(O)[C@H](N=[N+]=[N-])[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35N3O8/c1-35-23-10-4-20(5-11-23)16-38-19-26-28(39-17-21-6-12-24(36-2)13-7-21)29(27(32-33-31)30(34)41-26)40-18-22-8-14-25(37-3)15-9-22/h4-15,26-30,34H,16-19H2,1-3H3/t26-,27-,28-,29-,30?/m1/s1
InChIKeyJJKNDTXWWLMMCX-BBSOXUCDSA-N
XLogP4.80
TPSA133.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 71613692
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2R,3S,4S,5R)-4-azido-5,6-dimethoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 56632277
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(3R,4S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4,6-trimethyloxane
CID 58183798
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
CID 59765613
(2R,3S,5S)-2-fluoro-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxane
CID 45039283
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol?
The IUPAC name of (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol (CID 91184934) is (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol.
What is the SMILES notation for (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol?
The canonical SMILES for (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol is COc1ccc(COC[C@H]2OC(O)[C@H](N=[N+]=[N-])[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol?
The InChIKey is JJKNDTXWWLMMCX-BBSOXUCDSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-35-23-10-4-20(5-11-23)16-38-19-26-28(39-17-21-6-12-24(36-2)13-7-21)29(27(32-33-31)30(34)41-26)40-18-22-8-14-25(37-3)15-9-22/h4-15,26-30,34H,16-19H2,1-3H3/t26-,27-,28-,29-,30?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol?
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol has a molecular weight of 565.62 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol is sourced from PubChem (CID 91184934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).