(2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid

C10H14O5 — CID 101136281

IUPAC(2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C10H14O5/c1-4-5-6(15-10(2,3)14-5)7-8(13-7)9(11)12/h4-8H,1H2,2-3H3,(H,11,12)/t5-,6+,7-,8+/m1/s1
InChIKeyDQGKSEXHBKVLGY-CWKFCGSDSA-N
MW214.22 g/mol
LogP0.54
Rot. Bonds3

About (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid

(2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid (PubChem CID 101136281) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid
PubChem CID101136281
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C10H14O5/c1-4-5-6(15-10(2,3)14-5)7-8(13-7)9(11)12/h4-8H,1H2,2-3H3,(H,11,12)/t5-,6+,7-,8+/m1/s1
InChIKeyDQGKSEXHBKVLGY-CWKFCGSDSA-N
XLogP0.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 49871274
Ctk1C7303
CID 11435582
(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 164675661
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11788879
3-(5-Ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 72960831
ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
CID 11447866
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
CID 11470532
(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one
CID 57617733
(4R,4aS,7R,7aR)-7-ethoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 57617734
(4R,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617749
(3R)-3-ethoxy-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]oxolan-2-one
CID 57617754
(3R,4R,5S)-3-ethoxy-4-hydroxy-5-[(1R)-1-hydroxyprop-2-en-1-yl]dihydrofuran-2(3H)-one
CID 57617787

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid (CID 101136281) is (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid is C=C[C@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid?
The InChIKey is DQGKSEXHBKVLGY-CWKFCGSDSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-5-6(15-10(2,3)14-5)7-8(13-7)9(11)12/h4-8H,1H2,2-3H3,(H,11,12)/t5-,6+,7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid?
(2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxylic acid is sourced from PubChem (CID 101136281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).