2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid

C20H26O7 — CID 162835664

IUPAC2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid
SMILESC=CCC12COC(=O)C(=C)C1CC(C(C)C(=O)O)C(OC(=O)C(=C)CO)C2
InChIInChI=1S/C20H26O7/c1-5-6-20-8-16(27-18(24)11(2)9-21)14(12(3)17(22)23)7-15(20)13(4)19(25)26-10-20/h5,12,14-16,21H,1-2,4,6-10H2,3H3,(H,22,23)
InChIKeyFDSOENVTTSWEDH-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.87
Rot. Bonds7

About 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid

2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid (PubChem CID 162835664) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid
PubChem CID162835664
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid
SMILESC=CCC12COC(=O)C(=C)C1CC(C(C)C(=O)O)C(OC(=O)C(=C)CO)C2
InChIInChI=1S/C20H26O7/c1-5-6-20-8-16(27-18(24)11(2)9-21)14(12(3)17(22)23)7-15(20)13(4)19(25)26-10-20/h5,12,14-16,21H,1-2,4,6-10H2,3H3,(H,22,23)
InChIKeyFDSOENVTTSWEDH-UHFFFAOYSA-N
XLogP1.87
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoic acid
CID 162893543
[(3aR,4S,6S,7R,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 127050425
[(3aR,4S,5aR,6R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 101398961
[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,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-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162789985
[(3aS,4S,6aR,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 138106593
[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162974403
[6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 162884309
[(1R,3S,4R,8R,9Z,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate
CID 5281472
[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162849323
[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162932294

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid?
The IUPAC name of 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid (CID 162835664) is 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid.
What is the SMILES notation for 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid?
The canonical SMILES for 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid is C=CCC12COC(=O)C(=C)C1CC(C(C)C(=O)O)C(OC(=O)C(=C)CO)C2.
What is the InChIKey of 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid?
The InChIKey is FDSOENVTTSWEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-5-6-20-8-16(27-18(24)11(2)9-21)14(12(3)17(22)23)7-15(20)13(4)19(25)26-10-20/h5,12,14-16,21H,1-2,4,6-10H2,3H3,(H,22,23).
What are the key properties of 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid?
2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid has a molecular weight of 378.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-8a-prop-2-enyl-1,4a,5,6,7,8-hexahydroisochromen-6-yl]propanoic acid is sourced from PubChem (CID 162835664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).