ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate

C18H24O6 — CID 10688260

IUPACethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@]1(OC)C(=O)[C@@]2(OC)C=C[C@@H]1C[C@@H]2C(=O)CC
InChIInChI=1S/C18H24O6/c1-5-14(19)13-11-12-7-9-18(13,23-4)16(21)17(12,22-3)10-8-15(20)24-6-2/h7-10,12-13H,5-6,11H2,1-4H3/b10-8+/t12-,13-,17+,18-/m1/s1
InChIKeyRVROIXKJCWOIAH-ADRYOKDVSA-N
MW336.38 g/mol
LogP1.63
Rot. Bonds7

About ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate

ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate (PubChem CID 10688260) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate
PubChem CID10688260
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Nameethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@]1(OC)C(=O)[C@@]2(OC)C=C[C@@H]1C[C@@H]2C(=O)CC
InChIInChI=1S/C18H24O6/c1-5-14(19)13-11-12-7-9-18(13,23-4)16(21)17(12,22-3)10-8-15(20)24-6-2/h7-10,12-13H,5-6,11H2,1-4H3/b10-8+/t12-,13-,17+,18-/m1/s1
InChIKeyRVROIXKJCWOIAH-ADRYOKDVSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.63
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate (CID 10688260) is ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate is CCOC(=O)/C=C/[C@@]1(OC)C(=O)[C@@]2(OC)C=C[C@@H]1C[C@@H]2C(=O)CC.
What is the InChIKey of ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate?
The InChIKey is RVROIXKJCWOIAH-ADRYOKDVSA-N. The full InChI is InChI=1S/C18H24O6/c1-5-14(19)13-11-12-7-9-18(13,23-4)16(21)17(12,22-3)10-8-15(20)24-6-2/h7-10,12-13H,5-6,11H2,1-4H3/b10-8+/t12-,13-,17+,18-/m1/s1.
What are the key properties of ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate?
ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate has a molecular weight of 336.38 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,2S,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoyl-2-bicyclo[2.2.2]oct-5-enyl]prop-2-enoate is sourced from PubChem (CID 10688260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).