5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one

C13H20O6 — CID 102077631

IUPAC5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@@H](/C=C/C2CCC(=O)O2)O1
InChIInChI=1S/C13H20O6/c1-13(2)18-10(12(19-13)9(15)7-14)5-3-8-4-6-11(16)17-8/h3,5,8-10,12,14-15H,4,6-7H2,1-2H3/b5-3+/t8?,9-,10-,12-/m1/s1
InChIKeyIEPPBBOLLHTFRF-CXEGMEBUSA-N
MW272.30 g/mol
LogP0.12
Rot. Bonds4

About 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one

5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one (PubChem CID 102077631) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
PubChem CID102077631
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@@H](/C=C/C2CCC(=O)O2)O1
InChIInChI=1S/C13H20O6/c1-13(2)18-10(12(19-13)9(15)7-14)5-3-8-4-6-11(16)17-8/h3,5,8-10,12,14-15H,4,6-7H2,1-2H3/b5-3+/t8?,9-,10-,12-/m1/s1
InChIKeyIEPPBBOLLHTFRF-CXEGMEBUSA-N
XLogP0.12
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one
CID 163103939
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
(2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10846279
(3aR,4R,7S,10Z,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11701927
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 44519220
(3aR,4R,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 45101611
(2S)-2-[(1R)-1-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one
CID 72163503
methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 101161320
(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830522
(5R)-5-[(E,1R)-1-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one
CID 134846911
ethyl (Z)-3-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134855351

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one?
The IUPAC name of 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one (CID 102077631) is 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one.
What is the SMILES notation for 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one?
The canonical SMILES for 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one is CC1(C)O[C@H]([C@H](O)CO)[C@@H](/C=C/C2CCC(=O)O2)O1.
What is the InChIKey of 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one?
The InChIKey is IEPPBBOLLHTFRF-CXEGMEBUSA-N. The full InChI is InChI=1S/C13H20O6/c1-13(2)18-10(12(19-13)9(15)7-14)5-3-8-4-6-11(16)17-8/h3,5,8-10,12,14-15H,4,6-7H2,1-2H3/b5-3+/t8?,9-,10-,12-/m1/s1.
What are the key properties of 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one?
5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one has a molecular weight of 272.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one is sourced from PubChem (CID 102077631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).