(Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium

C17H27N2O8+ — CID 11783993

IUPAC(Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium
SMILESCCO/C(O)=C(\[N+]#N)C(OC(C)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H26N2O8/c1-7-22-15(21)11(19-18)13(24-9(2)20)14-12(26-17(5,6)27-14)10-8-23-16(3,4)25-10/h10,12-14H,7-8H2,1-6H3/p+1/b15-11-/t10-,12-,13?,14+/m1/s1
InChIKeyDUCJJROEMNBGEK-CYKSCRAZSA-O
MW387.41 g/mol
LogP2.21
Rot. Bonds6

About (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium

(Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium (PubChem CID 11783993) has the molecular formula C17H27N2O8+ and a molecular weight of 387.41 g/mol. Its IUPAC name is (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium
PubChem CID11783993
Molecular FormulaC17H27N2O8+
Molecular Weight387.41 g/mol
Exact Mass387.18
IUPAC Name(Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium
SMILESCCO/C(O)=C(\[N+]#N)C(OC(C)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H26N2O8/c1-7-22-15(21)11(19-18)13(24-9(2)20)14-12(26-17(5,6)27-14)10-8-23-16(3,4)25-10/h10,12-14H,7-8H2,1-6H3/p+1/b15-11-/t10-,12-,13?,14+/m1/s1
InChIKeyDUCJJROEMNBGEK-CYKSCRAZSA-O
XLogP2.21
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

(Z,3R)-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1,3-dihydroxyprop-1-ene-2-diazonium
CID 11811776
(Z,3S)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1,3-dihydroxyprop-1-ene-2-diazonium
CID 11749151
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
(2S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 132516469
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090

Frequently Asked Questions

What is the IUPAC name of (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium?
The IUPAC name of (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium (CID 11783993) is (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium?
The canonical SMILES for (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium is CCO/C(O)=C(\[N+]#N)C(OC(C)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium?
The InChIKey is DUCJJROEMNBGEK-CYKSCRAZSA-O. The full InChI is InChI=1S/C17H26N2O8/c1-7-22-15(21)11(19-18)13(24-9(2)20)14-12(26-17(5,6)27-14)10-8-23-16(3,4)25-10/h10,12-14H,7-8H2,1-6H3/p+1/b15-11-/t10-,12-,13?,14+/m1/s1.
What are the key properties of (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium?
(Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium has a molecular weight of 387.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium is sourced from PubChem (CID 11783993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).