ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate

C12H14O5 — CID 154710984

IUPACethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@]12O[C@@H]1[C@](C)(O)C=CC2=O
InChIInChI=1S/C12H14O5/c1-3-16-9(14)5-7-12-8(13)4-6-11(2,15)10(12)17-12/h4-7,10,15H,3H2,1-2H3/b7-5+/t10-,11-,12+/m1/s1
InChIKeyMGFLVHTTZPVJLK-XOENVEGDSA-N
MW238.24 g/mol
LogP0.13
Rot. Bonds3

About ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate

ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate (PubChem CID 154710984) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate
PubChem CID154710984
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@]12O[C@@H]1[C@](C)(O)C=CC2=O
InChIInChI=1S/C12H14O5/c1-3-16-9(14)5-7-12-8(13)4-6-11(2,15)10(12)17-12/h4-7,10,15H,3H2,1-2H3/b7-5+/t10-,11-,12+/m1/s1
InChIKeyMGFLVHTTZPVJLK-XOENVEGDSA-N
XLogP0.13
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-6-(hydroxymethyl)-
CID 3412974
Penicyclone E
CID 127038027
Speciosin A
CID 44255063
5-Hydroxy-1-(3-methyl-3-buten-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11975622
(1R,2R,6R)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596207
(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 139583266
yanuthone L
CID 139587333
Peniginsengin A
CID 139587725
Peniginsengin E
CID 139590756
(4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
CID 156583112
(+)-5-Hydroxy-1-(3-methyl-3-buten-1-ynyl)-7-oxabicyclo[4.1.0]-hept-3-en-2-one
CID 19978897
(1R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 319924

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate (CID 154710984) is ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@]12O[C@@H]1[C@](C)(O)C=CC2=O.
What is the InChIKey of ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate?
The InChIKey is MGFLVHTTZPVJLK-XOENVEGDSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-16-9(14)5-7-12-8(13)4-6-11(2,15)10(12)17-12/h4-7,10,15H,3H2,1-2H3/b7-5+/t10-,11-,12+/m1/s1.
What are the key properties of ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate?
ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate is sourced from PubChem (CID 154710984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).