methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate

C16H22O4 — CID 11334931

IUPACmethyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate
SMILESC=C[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C1=C(\C)C(=O)OC
InChIInChI=1S/C16H22O4/c1-6-16(4)8-7-11-9(2)15(18)20-13(11)12(16)10(3)14(17)19-5/h6,9,11,13H,1,7-8H2,2-5H3/b12-10-/t9-,11-,13-,16+/m0/s1
InChIKeyAQHOLMURJFLUQJ-ULKJCHHYSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds2

About methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate

methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate (PubChem CID 11334931) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate
PubChem CID11334931
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate
SMILESC=C[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C1=C(\C)C(=O)OC
InChIInChI=1S/C16H22O4/c1-6-16(4)8-7-11-9(2)15(18)20-13(11)12(16)10(3)14(17)19-5/h6,9,11,13H,1,7-8H2,2-5H3/b12-10-/t9-,11-,13-,16+/m0/s1
InChIKeyAQHOLMURJFLUQJ-ULKJCHHYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
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'}

Analyze methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate with MolForge

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Related Compounds

methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
[(3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
CID 101115958
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 155521064
[(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate
CID 102529219
6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 162893257
3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14486963
(3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 23265302
(3R,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 14413705
(3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 4872995
(3S,3aS,5aR,9aR,9bR)-9a-hydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 102078370
(3R,3aS,5aS,6R,9aS,9bR)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163009014

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate?
The IUPAC name of methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate (CID 11334931) is methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate.
What is the SMILES notation for methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate?
The canonical SMILES for methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate is C=C[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C1=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate?
The InChIKey is AQHOLMURJFLUQJ-ULKJCHHYSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-16(4)8-7-11-9(2)15(18)20-13(11)12(16)10(3)14(17)19-5/h6,9,11,13H,1,7-8H2,2-5H3/b12-10-/t9-,11-,13-,16+/m0/s1.
What are the key properties of methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate?
methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate is sourced from PubChem (CID 11334931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).