methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate

C17H24O6 — CID 134875609

IUPACmethyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]([C@@H]2COC(C)(C)O2)[C@H]1/C=C/OC(C)=O
InChIInChI=1S/C17H24O6/c1-11(18)21-8-7-13-12(9-16(19)20-4)5-6-14(13)15-10-22-17(2,3)23-15/h7-9,13-15H,5-6,10H2,1-4H3/b8-7+,12-9+/t13-,14-,15-/m0/s1
InChIKeyREGDXXQMUSJWQW-MYQPWPKSSA-N
MW324.37 g/mol
LogP2.34
Rot. Bonds4

About methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate

methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate (PubChem CID 134875609) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate
PubChem CID134875609
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]([C@@H]2COC(C)(C)O2)[C@H]1/C=C/OC(C)=O
InChIInChI=1S/C17H24O6/c1-11(18)21-8-7-13-12(9-16(19)20-4)5-6-14(13)15-10-22-17(2,3)23-15/h7-9,13-15H,5-6,10H2,1-4H3/b8-7+,12-9+/t13-,14-,15-/m0/s1
InChIKeyREGDXXQMUSJWQW-MYQPWPKSSA-N
XLogP2.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate (CID 134875609) is methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate is COC(=O)/C=C1\CC[C@H]([C@@H]2COC(C)(C)O2)[C@H]1/C=C/OC(C)=O.
What is the InChIKey of methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate?
The InChIKey is REGDXXQMUSJWQW-MYQPWPKSSA-N. The full InChI is InChI=1S/C17H24O6/c1-11(18)21-8-7-13-12(9-16(19)20-4)5-6-14(13)15-10-22-17(2,3)23-15/h7-9,13-15H,5-6,10H2,1-4H3/b8-7+,12-9+/t13-,14-,15-/m0/s1.
What are the key properties of methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate?
methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate has a molecular weight of 324.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2R,3S)-2-[(E)-2-acetyloxyethenyl]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopentylidene]acetate is sourced from PubChem (CID 134875609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).