methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate

C17H22O5 — CID 162930058

IUPACmethyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate
SMILESC=C[C@@]1(C)C[C@@]2(OC)OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC
InChIInChI=1S/C17H22O5/c1-7-16(4)9-17(21-6)13(11(3)15(19)22-17)8-12(16)10(2)14(18)20-5/h7,12H,1-2,8-9H2,3-6H3/t12-,16+,17-/m1/s1
InChIKeyDZHOALNFRCVIHK-OAUYIBNBSA-N
MW306.36 g/mol
LogP2.53
Rot. Bonds4

About methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate

methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate (PubChem CID 162930058) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate
PubChem CID162930058
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate
SMILESC=C[C@@]1(C)C[C@@]2(OC)OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC
InChIInChI=1S/C17H22O5/c1-7-16(4)9-17(21-6)13(11(3)15(19)22-17)8-12(16)10(2)14(18)20-5/h7,12H,1-2,8-9H2,3-6H3/t12-,16+,17-/m1/s1
InChIKeyDZHOALNFRCVIHK-OAUYIBNBSA-N
XLogP2.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate with MolForge

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Related Compounds

2-[(5R,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid
CID 163045963
methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
CID 163066280
(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate
CID 75528873
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
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
methyl 2-(4-oxoazetidin-2-yl)prop-2-enoate
CID 54242432
(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
CID 14448075
[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 102441212
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate
CID 163789288
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate (CID 162930058) is methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate is C=C[C@@]1(C)C[C@@]2(OC)OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC.
What is the InChIKey of methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate?
The InChIKey is DZHOALNFRCVIHK-OAUYIBNBSA-N. The full InChI is InChI=1S/C17H22O5/c1-7-16(4)9-17(21-6)13(11(3)15(19)22-17)8-12(16)10(2)14(18)20-5/h7,12H,1-2,8-9H2,3-6H3/t12-,16+,17-/m1/s1.
What are the key properties of methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate?
methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 162930058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).