dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate

C24H32O8 — CID 162818944

IUPACdimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate
SMILESCCOC12CC3C(CCC4C(C(=O)OC)(C(=O)OC)CCCC34C=O)C(C)C1=CC(=O)O2
InChIInChI=1S/C24H32O8/c1-5-31-24-12-17-15(14(2)16(24)11-19(26)32-24)7-8-18-22(17,13-25)9-6-10-23(18,20(27)29-3)21(28)30-4/h11,13-15,17-18H,5-10,12H2,1-4H3
InChIKeyXOBQCHDBHSHTED-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.59
Rot. Bonds5

About dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate

dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate (PubChem CID 162818944) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate
PubChem CID162818944
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Namedimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate
SMILESCCOC12CC3C(CCC4C(C(=O)OC)(C(=O)OC)CCCC34C=O)C(C)C1=CC(=O)O2
InChIInChI=1S/C24H32O8/c1-5-31-24-12-17-15(14(2)16(24)11-19(26)32-24)7-8-18-22(17,13-25)9-6-10-23(18,20(27)29-3)21(28)30-4/h11,13-15,17-18H,5-10,12H2,1-4H3
InChIKeyXOBQCHDBHSHTED-UHFFFAOYSA-N
XLogP2.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate with MolForge

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Related Compounds

methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 139046763
methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 122195851
methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-hydroxy-17-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 177391618
10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85305304
methyl (4R,4aS,6aS,7S,11aR,11bS)-11b-formyl-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
CID 162846323
[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 72663717
[(4aR,5R,6R,6aS,7S,10aS,11aR,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162993977
[(1S,4aR,6aS,7R,10aR,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502318
methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
CID 122403904
dimethyl 2-(3-cyclopentylidene-4-oxocyclopenten-1-yl)cyclopropane-1,1-dicarboxylate
CID 102279042
dimethyl (1R,8R,12R,14R)-8-formyl-4-methyl-13-methylidene-14-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 24883914
cis-(1S,3S)-1-ethoxy-N-(4-ethoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 100731776

Frequently Asked Questions

What is the IUPAC name of dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate?
The IUPAC name of dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate (CID 162818944) is dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate?
The canonical SMILES for dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate is CCOC12CC3C(CCC4C(C(=O)OC)(C(=O)OC)CCCC34C=O)C(C)C1=CC(=O)O2.
What is the InChIKey of dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate?
The InChIKey is XOBQCHDBHSHTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-5-31-24-12-17-15(14(2)16(24)11-19(26)32-24)7-8-18-22(17,13-25)9-6-10-23(18,20(27)29-3)21(28)30-4/h11,13-15,17-18H,5-10,12H2,1-4H3.
What are the key properties of dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate?
dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate has a molecular weight of 448.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate is sourced from PubChem (CID 162818944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).