(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

C26H25ClO3 — CID 11235505

IUPAC(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
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C26H25ClO3/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
InChIKeyDVQJHXWMFQRCRP-PEVXLOPGSA-N
MW420.94 g/mol
LogP5.84
Rot. Bonds1

About (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

(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 (PubChem CID 11235505) has the molecular formula C26H25ClO3 and a molecular weight of 420.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11235505
Molecular FormulaC26H25ClO3
Molecular Weight420.94 g/mol
Exact Mass420.15
IUPAC Name(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
SMILESC[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C26H25ClO3/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
InChIKeyDVQJHXWMFQRCRP-PEVXLOPGSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(1S,2'E,4R,6'E)-2',6'-bis[(4-chlorophenyl)methylidene]-1,6,6-trimethylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,1'-cyclohexane]-5-one
CID 101174002
(1S,2'E,6R,6'E,8R)-2',6'-bis[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,1'-cyclohexane]-7-one
CID 139090336
(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
(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 (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)-3-[(4-chlorophenyl)methylidene]-7-methoxy-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
CID 16107030
(1S,2'E,6R,8R,9S)-2'-[(4-chlorophenyl)methylidene]-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,3'-1H-indene]-7-one
CID 16107031
(1'S,3E,4S,4'R)-3-[(4-chlorophenyl)methylidene]-7-methoxy-1',6',6'-trimethylspiro[1,2-dihydronaphthalene-4,3'-2,7-dioxabicyclo[2.2.1]heptane]-5'-one
CID 16107033
(1'S,3E,4S,4'R)-1',6',6'-trimethyl-3-[(4-methylphenyl)methylidene]spiro[1,2-dihydronaphthalene-4,3'-2,7-dioxabicyclo[2.2.1]heptane]-5'-one
CID 16107034
(1'S,3E,4R,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 16107035

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccc(Cl)cc2)CCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is DVQJHXWMFQRCRP-PEVXLOPGSA-N. The full InChI is InChI=1S/C26H25ClO3/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-chlorophenyl)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-chlorophenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one has a molecular weight of 420.94 g/mol, XLogP of 5.84, 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-chlorophenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one is sourced from PubChem (CID 11235505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).