[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate

C14H18O7 — CID 10017559

IUPAC[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H18O7/c1-5-6-14(20-8(2)15)10(16)12(17)19-11(14)9-7-18-13(3,4)21-9/h5,9,11H,1,6-7H2,2-4H3/t9-,11+,14+/m0/s1
InChIKeyZPMODXCLZDPQAT-DRCTWCGVSA-N
MW298.29 g/mol
LogP0.51
Rot. Bonds4

About [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate

[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate (PubChem CID 10017559) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
PubChem CID10017559
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H18O7/c1-5-6-14(20-8(2)15)10(16)12(17)19-11(14)9-7-18-13(3,4)21-9/h5,9,11H,1,6-7H2,2-4H3/t9-,11+,14+/m0/s1
InChIKeyZPMODXCLZDPQAT-DRCTWCGVSA-N
XLogP0.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 386049
[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
3-Allyl-5-(butoxymethyl)-3-(2,4-dimethyl-1,3-di-oxolan-2-yl)tetrahydrofuran-2-one
CID 129756272
2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde
CID 164673422
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] octadeca-6,9,12-trienoate
CID 91103131
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 3741489
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3-hept-1-en-2-yloxyoxolane-2,4-dione
CID 9926782
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263
(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-4-prop-2-enyloxolane-2,3-dione
CID 10015949
(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
CID 10039513

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate (CID 10017559) is [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate is C=CC[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
The InChIKey is ZPMODXCLZDPQAT-DRCTWCGVSA-N. The full InChI is InChI=1S/C14H18O7/c1-5-6-14(20-8(2)15)10(16)12(17)19-11(14)9-7-18-13(3,4)21-9/h5,9,11H,1,6-7H2,2-4H3/t9-,11+,14+/m0/s1.
What are the key properties of [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate has a molecular weight of 298.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate is sourced from PubChem (CID 10017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).