[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate

C15H20O7 — CID 10380791

IUPAC[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate
SMILESC=CC(C)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H20O7/c1-6-8(2)15(21-9(3)16)11(17)13(18)20-12(15)10-7-19-14(4,5)22-10/h6,8,10,12H,1,7H2,2-5H3/t8?,10-,12+,15+/m0/s1
InChIKeyYNBUGDNVRZNGNV-MWKFOGAVSA-N
MW312.32 g/mol
LogP0.76
Rot. Bonds4

About [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate

[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate (PubChem CID 10380791) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate
PubChem CID10380791
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate
SMILESC=CC(C)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H20O7/c1-6-8(2)15(21-9(3)16)11(17)13(18)20-12(15)10-7-19-14(4,5)22-10/h6,8,10,12H,1,7H2,2-5H3/t8?,10-,12+,15+/m0/s1
InChIKeyYNBUGDNVRZNGNV-MWKFOGAVSA-N
XLogP0.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.76
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'}

Analyze [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate with MolForge

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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
methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-[(3R)-pent-1-en-3-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 100977637
ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
CID 102032644
ethyl (2S)-2-[(2R)-1-methoxy-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
CID 102032646
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 3741489
(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
[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 10017559
(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)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate?
The IUPAC name of [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate (CID 10380791) is [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate is C=CC(C)[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)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate?
The InChIKey is YNBUGDNVRZNGNV-MWKFOGAVSA-N. The full InChI is InChI=1S/C15H20O7/c1-6-8(2)15(21-9(3)16)11(17)13(18)20-12(15)10-7-19-14(4,5)22-10/h6,8,10,12H,1,7H2,2-5H3/t8?,10-,12+,15+/m0/s1.
What are the key properties of [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate?
[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate has a molecular weight of 312.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 10380791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).