(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

C16H27N2O8+ — CID 11749151

IUPAC(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
SMILESCCO/C(O)=C(\[N+]#N)[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26N2O8/c1-6-22-14(21)9(18-17)11(20)13-12(25-16(4,5)26-13)10(19)8-7-23-15(2,3)24-8/h8,10-13,19-20H,6-7H2,1-5H3/p+1/b14-9-/t8-,10-,11+,12+,13-/m1/s1
InChIKeyKAJRAOLJXYZFCX-ADEJNJSBSA-O
MW375.40 g/mol
LogP1.00
Rot. Bonds6

About (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

(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 (PubChem CID 11749151) has the molecular formula C16H27N2O8+ and a molecular weight of 375.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11749151
Molecular FormulaC16H27N2O8+
Molecular Weight375.40 g/mol
Exact Mass375.18
IUPAC Name(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
SMILESCCO/C(O)=C(\[N+]#N)[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26N2O8/c1-6-22-14(21)9(18-17)11(20)13-12(25-16(4,5)26-13)10(19)8-7-23-15(2,3)24-8/h8,10-13,19-20H,6-7H2,1-5H3/p+1/b14-9-/t8-,10-,11+,12+,13-/m1/s1
InChIKeyKAJRAOLJXYZFCX-ADEJNJSBSA-O
XLogP1.00
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.00
H-Bond Donors ≤ 53
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)-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
ethyl (E)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 6519224
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(1R)-1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102402641
(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13358891
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11162083
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14864456

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO/C(O)=C(\[N+]#N)[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is KAJRAOLJXYZFCX-ADEJNJSBSA-O. The full InChI is InChI=1S/C16H26N2O8/c1-6-22-14(21)9(18-17)11(20)13-12(25-16(4,5)26-13)10(19)8-7-23-15(2,3)24-8/h8,10-13,19-20H,6-7H2,1-5H3/p+1/b14-9-/t8-,10-,11+,12+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.40 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11749151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).