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

C15H20O7 — CID 11483772

IUPAC[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate
SMILESC=C[C@H](C)[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C15H20O7/c1-6-8(2)15(21-9(3)16)12(17)11(20-13(15)18)10-7-19-14(4,5)22-10/h6,8,10-11H,1,7H2,2-5H3/t8-,10-,11+,15-/m0/s1
InChIKeyPXAVPLGEXFVETA-CNXMPWRQSA-N
MW312.32 g/mol
LogP0.76
Rot. Bonds4

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

[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate (PubChem CID 11483772) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate
PubChem CID11483772
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate
SMILESC=C[C@H](C)[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C15H20O7/c1-6-8(2)15(21-9(3)16)12(17)11(20-13(15)18)10-7-19-14(4,5)22-10/h6,8,10-11H,1,7H2,2-5H3/t8-,10-,11+,15-/m0/s1
InChIKeyPXAVPLGEXFVETA-CNXMPWRQSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-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 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 73103068
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)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
CID 90756803
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate
CID 123946415
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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate?
The IUPAC name of [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate (CID 11483772) is [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate?
The canonical SMILES for [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate is C=C[C@H](C)[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate?
The InChIKey is PXAVPLGEXFVETA-CNXMPWRQSA-N. The full InChI is InChI=1S/C15H20O7/c1-6-8(2)15(21-9(3)16)12(17)11(20-13(15)18)10-7-19-14(4,5)22-10/h6,8,10-11H,1,7H2,2-5H3/t8-,10-,11+,15-/m0/s1.
What are the key properties of [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate?
[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-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 [(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 11483772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).