[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol

C15H29N3O4 — CID 167593048

IUPAC[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
SMILESCCCCO[C@@H]1C(CO)O[C@@H](C)C(N=[N+]=[N-])[C@H]1OCCCC
InChIInChI=1S/C15H29N3O4/c1-4-6-8-20-14-12(10-19)22-11(3)13(17-18-16)15(14)21-9-7-5-2/h11-15,19H,4-10H2,1-3H3/t11-,12?,13?,14+,15+/m0/s1
InChIKeyYRILJLBMPOEELA-HTXSYXIBSA-N
MW315.41 g/mol
LogP2.82
Rot. Bonds10

About [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol

[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol (PubChem CID 167593048) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
PubChem CID167593048
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
SMILESCCCCO[C@@H]1C(CO)O[C@@H](C)C(N=[N+]=[N-])[C@H]1OCCCC
InChIInChI=1S/C15H29N3O4/c1-4-6-8-20-14-12(10-19)22-11(3)13(17-18-16)15(14)21-9-7-5-2/h11-15,19H,4-10H2,1-3H3/t11-,12?,13?,14+,15+/m0/s1
InChIKeyYRILJLBMPOEELA-HTXSYXIBSA-N
XLogP2.82
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate
CID 118910937
(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
CID 89468055
(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol
CID 89130516
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
[6-(6-azidohexoxy)-3,4,5-tributoxyoxan-2-yl]methanol
CID 126541904
(2R,3S,4R,5S)-4-azido-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 90445154
(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid
CID 90377211
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-5-propoxyoxane-3,4-diol
CID 139318361
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol?
The IUPAC name of [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol (CID 167593048) is [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol.
What is the SMILES notation for [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol?
The canonical SMILES for [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol is CCCCO[C@@H]1C(CO)O[C@@H](C)C(N=[N+]=[N-])[C@H]1OCCCC.
What is the InChIKey of [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol?
The InChIKey is YRILJLBMPOEELA-HTXSYXIBSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-4-6-8-20-14-12(10-19)22-11(3)13(17-18-16)15(14)21-9-7-5-2/h11-15,19H,4-10H2,1-3H3/t11-,12?,13?,14+,15+/m0/s1.
What are the key properties of [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol?
[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol has a molecular weight of 315.41 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol is sourced from PubChem (CID 167593048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).