[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate

C18H26O6 — CID 134846759

IUPAC[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1C)[C@H]1CCC(=O)O1
InChIInChI=1S/C18H26O6/c1-6-11(2)17(20)22-15(14-9-10-16(19)21-14)8-7-13-12(3)23-18(4,5)24-13/h6-8,12-15H,9-10H2,1-5H3/b8-7+,11-6+/t12-,13-,14+,15+/m0/s1
InChIKeyBCYBDLMPZNAOCU-RYTJTZIXSA-N
MW338.40 g/mol
LogP2.67
Rot. Bonds5

About [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate

[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate (PubChem CID 134846759) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate
PubChem CID134846759
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1C)[C@H]1CCC(=O)O1
InChIInChI=1S/C18H26O6/c1-6-11(2)17(20)22-15(14-9-10-16(19)21-14)8-7-13-12(3)23-18(4,5)24-13/h6-8,12-15H,9-10H2,1-5H3/b8-7+,11-6+/t12-,13-,14+,15+/m0/s1
InChIKeyBCYBDLMPZNAOCU-RYTJTZIXSA-N
XLogP2.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

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3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
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CID 101585411
[(E,1R,4S,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
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CID 132575734
[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate
CID 134847024
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CID 641742
methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate
CID 11363404

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate (CID 134846759) is [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1C)[C@H]1CCC(=O)O1.
What is the InChIKey of [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is BCYBDLMPZNAOCU-RYTJTZIXSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-11(2)17(20)22-15(14-9-10-16(19)21-14)8-7-13-12(3)23-18(4,5)24-13/h6-8,12-15H,9-10H2,1-5H3/b8-7+,11-6+/t12-,13-,14+,15+/m0/s1.
What are the key properties of [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate?
[(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(2R)-5-oxooxolan-2-yl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 134846759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).