(Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid

C9H14O6 — CID 89451377

IUPAC(Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid
SMILESCC1(C)OCC([C@@H](O)/C(O)=C/C(=O)O)O1
InChIInChI=1S/C9H14O6/c1-9(2)14-4-6(15-9)8(13)5(10)3-7(11)12/h3,6,8,10,13H,4H2,1-2H3,(H,11,12)/b5-3-/t6?,8-/m0/s1
InChIKeyIPUQJXTTYSBEGD-CXQHQWCVSA-N
MW218.20 g/mol
LogP0.03
Rot. Bonds3

About (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid

(Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid (PubChem CID 89451377) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid.

Molecular Properties

Compound Name(Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid
PubChem CID89451377
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid
SMILESCC1(C)OCC([C@@H](O)/C(O)=C/C(=O)O)O1
InChIInChI=1S/C9H14O6/c1-9(2)14-4-6(15-9)8(13)5(10)3-7(11)12/h3,6,8,10,13H,4H2,1-2H3,(H,11,12)/b5-3-/t6?,8-/m0/s1
InChIKeyIPUQJXTTYSBEGD-CXQHQWCVSA-N
XLogP0.03
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid?
The IUPAC name of (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid (CID 89451377) is (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid.
What is the SMILES notation for (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid?
The canonical SMILES for (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid is CC1(C)OCC([C@@H](O)/C(O)=C/C(=O)O)O1.
What is the InChIKey of (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid?
The InChIKey is IPUQJXTTYSBEGD-CXQHQWCVSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-4-6(15-9)8(13)5(10)3-7(11)12/h3,6,8,10,13H,4H2,1-2H3,(H,11,12)/b5-3-/t6?,8-/m0/s1.
What are the key properties of (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid?
(Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxybut-2-enoic acid is sourced from PubChem (CID 89451377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).