[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate

C20H26O5 — CID 162963921

IUPAC[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3[C@@H](OC(=O)C(C)=CC)[C@H]12
InChIInChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6-7,13-17,21H,4,8-9H2,1-3,5H3/t13-,14+,15+,16+,17-,20-/m0/s1
InChIKeySQYLTEKSHYNXRZ-XAZHRRCGSA-N
MW346.42 g/mol
LogP2.70
Rot. Bonds2

About [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate

[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate (PubChem CID 162963921) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
PubChem CID162963921
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3[C@@H](OC(=O)C(C)=CC)[C@H]12
InChIInChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6-7,13-17,21H,4,8-9H2,1-3,5H3/t13-,14+,15+,16+,17-,20-/m0/s1
InChIKeySQYLTEKSHYNXRZ-XAZHRRCGSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 162879391
(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
[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162949595
(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-methylbut-2-enoate
CID 162872767
(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
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2,3-dimethyloxirane-2-carboxylate
CID 14191409
(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 163189296
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(3aS,4S,5R,6R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162867190
[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate (CID 162963921) is [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate is C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3[C@@H](OC(=O)C(C)=CC)[C@H]12.
What is the InChIKey of [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The InChIKey is SQYLTEKSHYNXRZ-XAZHRRCGSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6-7,13-17,21H,4,8-9H2,1-3,5H3/t13-,14+,15+,16+,17-,20-/m0/s1.
What are the key properties of [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162963921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).