[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate

C12H17N3O5 — CID 134856577

IUPAC[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](CN=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H17N3O5/c1-4-5-9-11(18-7(2)16)12(19-8(3)17)10(20-9)6-14-15-13/h4,9-12H,1,5-6H2,2-3H3/t9-,10+,11?,12?/m0/s1
InChIKeyYOOULMDKSKTJOH-DMOGRIERSA-N
MW283.28 g/mol
LogP1.50
Rot. Bonds6

About [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate

[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate (PubChem CID 134856577) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
PubChem CID134856577
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H](CN=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H17N3O5/c1-4-5-9-11(18-7(2)16)12(19-8(3)17)10(20-9)6-14-15-13/h4,9-12H,1,5-6H2,2-3H3/t9-,10+,11?,12?/m0/s1
InChIKeyYOOULMDKSKTJOH-DMOGRIERSA-N
XLogP1.50
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
CID 11504450
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
CID 71150166
[(2R,3R,4R,5R,6R)-4-acetyloxy-6-[(1R,2S,3S,4R,5S,6S)-5-acetyloxy-2,4-diazido-3,6-dihydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
CID 102321964

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate?
The IUPAC name of [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate (CID 134856577) is [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate is C=CC[C@@H]1O[C@H](CN=[N+]=[N-])C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate?
The InChIKey is YOOULMDKSKTJOH-DMOGRIERSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-5-9-11(18-7(2)16)12(19-8(3)17)10(20-9)6-14-15-13/h4,9-12H,1,5-6H2,2-3H3/t9-,10+,11?,12?/m0/s1.
What are the key properties of [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate?
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate has a molecular weight of 283.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate is sourced from PubChem (CID 134856577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).