methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

C13H16O4 — CID 169408933

IUPACmethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C13H16O4/c1-12-6-3-4-7-13(12,17-11(15)9-12)8-5-10(14)16-2/h4-5,7-8H,3,6,9H2,1-2H3/b8-5+/t12-,13+/m0/s1
InChIKeyKLONOFPHQNCCHN-DGYDABPTSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds2

About methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408933) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408933
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2
InChIInChI=1S/C13H16O4/c1-12-6-3-4-7-13(12,17-11(15)9-12)8-5-10(14)16-2/h4-5,7-8H,3,6,9H2,1-2H3/b8-5+/t12-,13+/m0/s1
InChIKeyKLONOFPHQNCCHN-DGYDABPTSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hiiranlactone C
CID 52912460
[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408935
Methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 14587118
4,4,6-Trimethyl-9-oxabicyclo[4.3.0]non-2-en-8-one
CID 71345191
t-Butyl-1-oxaspiro(4,5) deca-6,9-diene-2,8-dione
CID 129853779
Di-t-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione
CID 129854881
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
(3aS,7aS)-3a,7a-dimethyl-3-methylidene-4H-1-benzofuran-2,5-dione
CID 162398436
(3aS,7aS)-3a-methyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408879
(3aS,7aS)-3a-ethyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408886

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408933) is methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is COC(=O)/C=C/[C@]12C=CCC[C@@]1(C)CC(=O)O2.
What is the InChIKey of methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is KLONOFPHQNCCHN-DGYDABPTSA-N. The full InChI is InChI=1S/C13H16O4/c1-12-6-3-4-7-13(12,17-11(15)9-12)8-5-10(14)16-2/h4-5,7-8H,3,6,9H2,1-2H3/b8-5+/t12-,13+/m0/s1.
What are the key properties of methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3aS,7aR)-3a-methyl-2-oxo-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).