(1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one

C26H26O3 — CID 11749506

IUPAC(1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C26H26O3/c1-24-15-7-8-16-25(24)28-23(22(24)27)26(29-25)20(17-18-9-3-2-4-10-18)14-13-19-11-5-6-12-21(19)26/h2-6,9-12,17,23H,7-8,13-16H2,1H3/b20-17+/t23-,24+,25-,26?/m0/s1
InChIKeyKNFOCECFLPMSOQ-XXUXUWKISA-N
MW386.49 g/mol
LogP5.19
Rot. Bonds1

About (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one

(1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one (PubChem CID 11749506) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one.

Molecular Properties

Compound Name(1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
PubChem CID11749506
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name(1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C26H26O3/c1-24-15-7-8-16-25(24)28-23(22(24)27)26(29-25)20(17-18-9-3-2-4-10-18)14-13-19-11-5-6-12-21(19)26/h2-6,9-12,17,23H,7-8,13-16H2,1H3/b20-17+/t23-,24+,25-,26?/m0/s1
InChIKeyKNFOCECFLPMSOQ-XXUXUWKISA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one with MolForge

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Related Compounds

(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
(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,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one
CID 10918251
(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
CID 11000576
(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
CID 11043910
(1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one
CID 11049786
(1S,6R,8R)-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,4'-naphthalene]-1',7-dione
CID 11289864
dimethyl (1S,2S,4R,6R,7S,10R,13S,14R,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate
CID 10347892
dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate
CID 10437866
(1'S,3E,5'R,7'R)-3-benzylidene-5'-methylspiro[1,2-dihydronaphthalene-4,8'-9,10-dioxatricyclo[5.2.1.01,5]decane]-6'-one
CID 11164647
Ethyl 9b-(3a-ethoxycarbonyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-9b-yl)-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-3a-carboxylate
CID 11191042

Frequently Asked Questions

What is the IUPAC name of (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one?
The IUPAC name of (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one (CID 11749506) is (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one.
What is the SMILES notation for (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one?
The canonical SMILES for (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one is C[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccccc2)CCc2ccccc21.
What is the InChIKey of (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one?
The InChIKey is KNFOCECFLPMSOQ-XXUXUWKISA-N. The full InChI is InChI=1S/C26H26O3/c1-24-15-7-8-16-25(24)28-23(22(24)27)26(29-25)20(17-18-9-3-2-4-10-18)14-13-19-11-5-6-12-21(19)26/h2-6,9-12,17,23H,7-8,13-16H2,1H3/b20-17+/t23-,24+,25-,26?/m0/s1.
What are the key properties of (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one?
(1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one has a molecular weight of 386.49 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3E,6'R,8'R)-3-benzylidene-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one is sourced from PubChem (CID 11749506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).