(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

C26H25FO3 — CID 102371187

IUPAC(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
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(F)cc2)CCc2ccccc21
InChIInChI=1S/C26H25FO3/c1-24-14-4-5-15-25(24)29-23(22(24)28)26(30-25)19(16-17-8-12-20(27)13-9-17)11-10-18-6-2-3-7-21(18)26/h2-3,6-9,12-13,16,23H,4-5,10-11,14-15H2,1H3/b19-16+/t23-,24+,25-,26?/m0/s1
InChIKeyOUMBWRJKYOANDU-PEVXLOPGSA-N
MW404.48 g/mol
LogP5.33
Rot. Bonds1

About (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

(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 (PubChem CID 102371187) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102371187
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name(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
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(F)cc2)CCc2ccccc21
InChIInChI=1S/C26H25FO3/c1-24-14-4-5-15-25(24)29-23(22(24)28)26(30-25)19(16-17-8-12-20(27)13-9-17)11-10-18-6-2-3-7-21(18)26/h2-3,6-9,12-13,16,23H,4-5,10-11,14-15H2,1H3/b19-16+/t23-,24+,25-,26?/m0/s1
InChIKeyOUMBWRJKYOANDU-PEVXLOPGSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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
(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
(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
(1'S,3E,6'R,8'R)-3-[(4-chlorophenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
CID 11235505
(1'S,3E,6'R,9'R)-3-benzylidenespiro[1,2-dihydronaphthalene-4,10'-11,12-dioxatricyclo[7.2.1.01,6]dodecane]-8'-one
CID 11257681
(1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one
CID 11325743
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
(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
(1'S,3E,4S,6'R,8'R)-7-methoxy-3-[(4-methoxyphenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
CID 16107029

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(F)cc2)CCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is OUMBWRJKYOANDU-PEVXLOPGSA-N. The full InChI is InChI=1S/C26H25FO3/c1-24-14-4-5-15-25(24)29-23(22(24)28)26(30-25)19(16-17-8-12-20(27)13-9-17)11-10-18-6-2-3-7-21(18)26/h2-3,6-9,12-13,16,23H,4-5,10-11,14-15H2,1H3/b19-16+/t23-,24+,25-,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.48 g/mol, XLogP of 5.33, 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-[(4-fluorophenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one is sourced from PubChem (CID 102371187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).