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

C19H29N3O6 — CID 173486879

IUPAC(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
SMILESCCCCOC1C(N=[N+]=[N-])[C@@H](OC)OC(COCc2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C19H29N3O6/c1-4-5-10-27-18-16(21-22-20)19(25-3)28-15(17(18)23)12-26-11-13-6-8-14(24-2)9-7-13/h6-9,15-19,23H,4-5,10-12H2,1-3H3/t15?,16?,17-,18?,19+/m1/s1
InChIKeyBKCUYJBLSUEVPT-ORAQKYPQSA-N
MW395.46 g/mol
LogP2.81
Rot. Bonds11

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

(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol (PubChem CID 173486879) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol.

Molecular Properties

Compound Name(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
PubChem CID173486879
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
SMILESCCCCOC1C(N=[N+]=[N-])[C@@H](OC)OC(COCc2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C19H29N3O6/c1-4-5-10-27-18-16(21-22-20)19(25-3)28-15(17(18)23)12-26-11-13-6-8-14(24-2)9-7-13/h6-9,15-19,23H,4-5,10-12H2,1-3H3/t15?,16?,17-,18?,19+/m1/s1
InChIKeyBKCUYJBLSUEVPT-ORAQKYPQSA-N
XLogP2.81
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(2R,3S,4S,5R)-4-azido-5,6-dimethoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 56632277
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
CID 89468055
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
CID 91184934
(2R,3R,4R,5R,6R)-4-azido-5,6-dimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10448864
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol
CID 101003836
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 102322669
(3R,4S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4,6-trimethyloxane
CID 58183798

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol?
The IUPAC name of (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol (CID 173486879) is (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol.
What is the SMILES notation for (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol?
The canonical SMILES for (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol is CCCCOC1C(N=[N+]=[N-])[C@@H](OC)OC(COCc2ccc(OC)cc2)[C@H]1O.
What is the InChIKey of (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol?
The InChIKey is BKCUYJBLSUEVPT-ORAQKYPQSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-4-5-10-27-18-16(21-22-20)19(25-3)28-15(17(18)23)12-26-11-13-6-8-14(24-2)9-7-13/h6-9,15-19,23H,4-5,10-12H2,1-3H3/t15?,16?,17-,18?,19+/m1/s1.
What are the key properties of (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol?
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol has a molecular weight of 395.46 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol is sourced from PubChem (CID 173486879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).