methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate

C13H18O5 — CID 134894471

IUPACmethyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1CCC[C@]1(O)/C=C/C(=O)OC
InChIInChI=1S/C13H18O5/c1-17-11(14)6-5-10-4-3-8-13(10,16)9-7-12(15)18-2/h5-7,9-10,16H,3-4,8H2,1-2H3/b6-5+,9-7+/t10-,13+/m1/s1
InChIKeyXTVKTPACABLMRY-ZLCLEVPFSA-N
MW254.28 g/mol
LogP0.98
Rot. Bonds4

About methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate

methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate (PubChem CID 134894471) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate
PubChem CID134894471
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1CCC[C@]1(O)/C=C/C(=O)OC
InChIInChI=1S/C13H18O5/c1-17-11(14)6-5-10-4-3-8-13(10,16)9-7-12(15)18-2/h5-7,9-10,16H,3-4,8H2,1-2H3/b6-5+,9-7+/t10-,13+/m1/s1
InChIKeyXTVKTPACABLMRY-ZLCLEVPFSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate (CID 134894471) is methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate is COC(=O)/C=C/[C@H]1CCC[C@]1(O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate?
The InChIKey is XTVKTPACABLMRY-ZLCLEVPFSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-11(14)6-5-10-4-3-8-13(10,16)9-7-12(15)18-2/h5-7,9-10,16H,3-4,8H2,1-2H3/b6-5+,9-7+/t10-,13+/m1/s1.
What are the key properties of methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate?
methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,2S)-2-hydroxy-2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentyl]prop-2-enoate is sourced from PubChem (CID 134894471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).