ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate

C29H30O5 — CID 11328614

IUPACethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate
SMILESCCOC(=O)[C@]12O[C@@]3(CCCC[C@]3(C)C1=O)OC21/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C29H30O5/c1-3-32-25(31)29-24(30)26(2)17-9-10-18-27(26,34-29)33-28(29)22(19-20-11-5-4-6-12-20)16-15-21-13-7-8-14-23(21)28/h4-8,11-14,19H,3,9-10,15-18H2,1-2H3/b22-19+/t26-,27-,28?,29-/m1/s1
InChIKeyVCDXKIYMKFQPPC-FDUCPYPTSA-N
MW458.55 g/mol
LogP5.12
Rot. Bonds3

About ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate

ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate (PubChem CID 11328614) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate
PubChem CID11328614
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Nameethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate
SMILESCCOC(=O)[C@]12O[C@@]3(CCCC[C@]3(C)C1=O)OC21/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C29H30O5/c1-3-32-25(31)29-24(30)26(2)17-9-10-18-27(26,34-29)33-28(29)22(19-20-11-5-4-6-12-20)16-15-21-13-7-8-14-23(21)28/h4-8,11-14,19H,3,9-10,15-18H2,1-2H3/b22-19+/t26-,27-,28?,29-/m1/s1
InChIKeyVCDXKIYMKFQPPC-FDUCPYPTSA-N
XLogP5.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate with MolForge

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Related Compounds

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CID 72202026
Ethanedioic acid, 2-acetyl-1,2,3,4-tetrahydro-1,4-diphenyl-1,4-epoxynaphthalen-2-yl methyl ester
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CID 10950215
methyl (15R)-15-[(1R,4S,5R)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 11059215
benzyl (1'R,3'aR,9'aS)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate
CID 12166103
ethyl (1S,2R,5R,9R,10S,16S)-3-oxo-16-phenyl-15,17,18-trioxapentacyclo[8.4.3.12,5.01,10.05,9]octadecane-2-carboxylate
CID 101778584
methyl (15R)-15-[(1S,4S,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 134931148
(1'S,3E,4R,6'S,9'R)-3-benzylidenespiro[1,2-dihydronaphthalene-4,10'-11,12-dioxatricyclo[7.2.1.01,6]dodecane]-8'-one
CID 139090335
(1'R,3E,4R,5'S,7'S)-3-benzylidene-5'-methylspiro[1,2-dihydronaphthalene-4,8'-9,10-dioxatricyclo[5.2.1.01,5]decane]-6'-one
CID 139090338
Cml-II-142
CID 168328950
(1'S,3E,6'R,8'R)-3-[(4-fluorophenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
CID 102371187
(1S,6R,8R)-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,4'-naphthalene]-1',7-dione
CID 11289864

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate?
The IUPAC name of ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate (CID 11328614) is ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate.
What is the SMILES notation for ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate?
The canonical SMILES for ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate is CCOC(=O)[C@]12O[C@@]3(CCCC[C@]3(C)C1=O)OC21/C(=C/c2ccccc2)CCc2ccccc21.
What is the InChIKey of ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate?
The InChIKey is VCDXKIYMKFQPPC-FDUCPYPTSA-N. The full InChI is InChI=1S/C29H30O5/c1-3-32-25(31)29-24(30)26(2)17-9-10-18-27(26,34-29)33-28(29)22(19-20-11-5-4-6-12-20)16-15-21-13-7-8-14-23(21)28/h4-8,11-14,19H,3,9-10,15-18H2,1-2H3/b22-19+/t26-,27-,28?,29-/m1/s1.
What are the key properties of ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate?
ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,3E,6'R,8'R)-3-benzylidene-6'-methyl-7'-oxospiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-8'-carboxylate is sourced from PubChem (CID 11328614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).