[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate

C22H28O7 — CID 162965341

IUPAC[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C3C(C)=CCC3C(C)(CO)C(OC(=O)C(=CC)COC(C)=O)C12
InChIInChI=1S/C22H28O7/c1-6-14(9-27-13(4)24)21(26)29-19-17-12(3)20(25)28-18(17)16-11(2)7-8-15(16)22(19,5)10-23/h6-7,15-19,23H,3,8-10H2,1-2,4-5H3
InChIKeyNBYZWVMOBJMEHE-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.10
Rot. Bonds5

About [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate

[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate (PubChem CID 162965341) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate
PubChem CID162965341
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C3C(C)=CCC3C(C)(CO)C(OC(=O)C(=CC)COC(C)=O)C12
InChIInChI=1S/C22H28O7/c1-6-14(9-27-13(4)24)21(26)29-19-17-12(3)20(25)28-18(17)16-11(2)7-8-15(16)22(19,5)10-23/h6-7,15-19,23H,3,8-10H2,1-2,4-5H3
InChIKeyNBYZWVMOBJMEHE-UHFFFAOYSA-N
XLogP2.10
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4S,5R,5aS,8aR,8bR)-5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162965342
[(3aR,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947221
[(3aS,4R,5R,6S,6aS,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947220
(4,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-(acetyloxymethyl)but-2-enoate
CID 162972127
[(3aR,4R,6R,6aS,9aR,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162986140
[(3aR,4R,6S,6aS,9aR,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162986141
[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162925041
(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)but-2-enoate
CID 162890380
[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 14543611
[(E)-2-[[(3aR,4R,6aR,7R,9aR,9bS)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162919776
[(E)-2-[[(3aR,4R,6aR,7S,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162919778
[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
CID 163033919

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate (CID 162965341) is [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate is C=C1C(=O)OC2C3C(C)=CCC3C(C)(CO)C(OC(=O)C(=CC)COC(C)=O)C12.
What is the InChIKey of [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate?
The InChIKey is NBYZWVMOBJMEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-6-14(9-27-13(4)24)21(26)29-19-17-12(3)20(25)28-18(17)16-11(2)7-8-15(16)22(19,5)10-23/h6-7,15-19,23H,3,8-10H2,1-2,4-5H3.
What are the key properties of [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate?
[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate has a molecular weight of 404.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 162965341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).