dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate

C24H32O8 — CID 23272035

IUPACdimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate
SMILESC=C1C(=O)O[C@H]2C(C)C3C(C(=O)OC)CCC(C)(C(=O)OC)C3C(OC(=O)/C(C)=C/C)[C@H]12
InChIInChI=1S/C24H32O8/c1-8-11(2)20(25)32-19-16-13(4)21(26)31-18(16)12(3)15-14(22(27)29-6)9-10-24(5,17(15)19)23(28)30-7/h8,12,14-19H,4,9-10H2,1-3,5-7H3/b11-8+/t12?,14?,15?,16-,17?,18+,19?,24?/m1/s1
InChIKeyDTQPSEXAGXVIQA-CNKCKAHWSA-N
MW448.51 g/mol
LogP2.61
Rot. Bonds4

About dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate

dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate (PubChem CID 23272035) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate
PubChem CID23272035
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Namedimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate
SMILESC=C1C(=O)O[C@H]2C(C)C3C(C(=O)OC)CCC(C)(C(=O)OC)C3C(OC(=O)/C(C)=C/C)[C@H]12
InChIInChI=1S/C24H32O8/c1-8-11(2)20(25)32-19-16-13(4)21(26)31-18(16)12(3)15-14(22(27)29-6)9-10-24(5,17(15)19)23(28)30-7/h8,12,14-19H,4,9-10H2,1-3,5-7H3/b11-8+/t12?,14?,15?,16-,17?,18+,19?,24?/m1/s1
InChIKeyDTQPSEXAGXVIQA-CNKCKAHWSA-N
XLogP2.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163
[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
(7,8-dihydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 162930335
[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 100984364
[(6S,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 146029976
[(6S,7R,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 11969994
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
[(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
[(1R,2S,6R,7S,9Z,11S)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 176937374
(4,8,9-trihydroxy-8a-methyl-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 163045318
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[4,9-dihydroxy-8a-methyl-8-(2-methylbut-2-enoyloxy)-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 163026959

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate?
The IUPAC name of dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate (CID 23272035) is dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate is C=C1C(=O)O[C@H]2C(C)C3C(C(=O)OC)CCC(C)(C(=O)OC)C3C(OC(=O)/C(C)=C/C)[C@H]12.
What is the InChIKey of dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate?
The InChIKey is DTQPSEXAGXVIQA-CNKCKAHWSA-N. The full InChI is InChI=1S/C24H32O8/c1-8-11(2)20(25)32-19-16-13(4)21(26)31-18(16)12(3)15-14(22(27)29-6)9-10-24(5,17(15)19)23(28)30-7/h8,12,14-19H,4,9-10H2,1-3,5-7H3/b11-8+/t12?,14?,15?,16-,17?,18+,19?,24?/m1/s1.
What are the key properties of dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate?
dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate has a molecular weight of 448.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate is sourced from PubChem (CID 23272035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).