3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol

C15H27NO4 — CID 123173436

IUPAC3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol
SMILESC=C(C)C1NC2C(O)C(OC(C)(C)CC)C(CO)OC12
InChIInChI=1S/C15H27NO4/c1-6-15(4,5)20-13-9(7-17)19-14-10(8(2)3)16-11(14)12(13)18/h9-14,16-18H,2,6-7H2,1,3-5H3
InChIKeyMIYRDRZLXAPCSG-UHFFFAOYSA-N
MW285.38 g/mol
LogP0.60
Rot. Bonds5

About 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol

3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol (PubChem CID 123173436) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol
PubChem CID123173436
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol
SMILESC=C(C)C1NC2C(O)C(OC(C)(C)CC)C(CO)OC12
InChIInChI=1S/C15H27NO4/c1-6-15(4,5)20-13-9(7-17)19-14-10(8(2)3)16-11(14)12(13)18/h9-14,16-18H,2,6-7H2,1,3-5H3
InChIKeyMIYRDRZLXAPCSG-UHFFFAOYSA-N
XLogP0.60
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yloxy)-2-(2-methylpentan-2-yl)oxan-3-yl]acetamide
CID 122467400
2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)-6-(3-methylpentan-3-yloxy)-5-nitrosooxan-4-ol
CID 137429200
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 130316725
5-amino-2-(hydroxymethyl)-6-(2-methoxypropan-2-yl)-3-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155283405
1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione
CID 70859955
[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]azanium
CID 153303924
3-(2-methylbutan-2-yloxy)cyclobutan-1-ol
CID 66368556
[2-tert-butyl-4-hydroxy-6-(hydroxymethyl)-5-iodooxyoxan-3-yl] hypoiodite
CID 129254497
4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid
CID 167048497
N-[4-hydroxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)oxan-3-yl]acetamide
CID 174250597
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
CID 148990627
2-tert-butyl-3-(dimethylamino)-6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 123355857

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol?
The IUPAC name of 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol (CID 123173436) is 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol.
What is the SMILES notation for 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol?
The canonical SMILES for 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol is C=C(C)C1NC2C(O)C(OC(C)(C)CC)C(CO)OC12.
What is the InChIKey of 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol?
The InChIKey is MIYRDRZLXAPCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-6-15(4,5)20-13-9(7-17)19-14-10(8(2)3)16-11(14)12(13)18/h9-14,16-18H,2,6-7H2,1,3-5H3.
What are the key properties of 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol?
3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol has a molecular weight of 285.38 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(2-methylbutan-2-yloxy)-8-prop-1-en-2-yl-2-oxa-7-azabicyclo[4.2.0]octan-5-ol is sourced from PubChem (CID 123173436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).