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

C16H22O4 — CID 11161755

IUPACmethyl 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
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]1C(=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,1,3,7-8H2,2,4-5H3/t9-,11-,12+,13-,16+/m0/s1
InChIKeyLMSLMNGHQGVWPW-SXBWXJKFSA-N
MW278.35 g/mol
LogP2.50
Rot. Bonds3

About 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

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 (PubChem CID 11161755) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID11161755
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 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
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]1C(=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,1,3,7-8H2,2,4-5H3/t9-,11-,12+,13-,16+/m0/s1
InChIKeyLMSLMNGHQGVWPW-SXBWXJKFSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.50
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 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 with MolForge

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Related Compounds

(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde
CID 162988386
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
methyl 2-[(3S,3aR,4S,5S,6S,7S,7aR)-5-bromo-6-ethyl-4-hydroxy-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 10833291
(3S,3aS,6R,6aR,8S,9aR,9bS)-6,8-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15127109
6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 72796568
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163025229
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
[(3R,3aR,4R,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162991904
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 74105485
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3S,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@]1(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]1C(=C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is LMSLMNGHQGVWPW-SXBWXJKFSA-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,1,3,7-8H2,2,4-5H3/t9-,11-,12+,13-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 278.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11161755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).