(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

C26H26O3 — CID 139090335

IUPAC(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
SMILESO=C1C[C@@H]2CCCC[C@@]23O[C@@H]1[C@@]1(O3)/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C26H26O3/c27-23-17-20-11-6-7-15-25(20)28-24(23)26(29-25)21(16-18-8-2-1-3-9-18)14-13-19-10-4-5-12-22(19)26/h1-5,8-10,12,16,20,24H,6-7,11,13-15,17H2/b21-16+/t20-,24-,25-,26+/m0/s1
InChIKeyGJGZJYPXRJKVHW-QRGBKZOXSA-N
MW386.49 g/mol
LogP5.19
Rot. Bonds1

About (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

(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 (PubChem CID 139090335) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139090335
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name(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
SMILESO=C1C[C@@H]2CCCC[C@@]23O[C@@H]1[C@@]1(O3)/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C26H26O3/c27-23-17-20-11-6-7-15-25(20)28-24(23)26(29-25)21(16-18-8-2-1-3-9-18)14-13-19-10-4-5-12-22(19)26/h1-5,8-10,12,16,20,24H,6-7,11,13-15,17H2/b21-16+/t20-,24-,25-,26+/m0/s1
InChIKeyGJGZJYPXRJKVHW-QRGBKZOXSA-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,4R,6'S,9'R)-3-benzylidenespiro[1,2-dihydronaphthalene-4,10'-11,12-dioxatricyclo[7.2.1.01,6]dodecane]-8'-one with MolForge

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Related Compounds

(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,4'-oxolane]-3'-one
CID 138971841
(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11347954
(1S,9R,10R)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479088
(1S,9R,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102011955
(1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 134920494
(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
(1R,6R,9R,10S)-10-phenyl-11,12-dioxatricyclo[7.2.1.01,6]dodecan-8-one
CID 11097242
(1S,6R,9R)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]-8-one
CID 101210096
1,7-Diphenyl-5-methyl-6,8-dioxabicyclo(3.2.1)octan-3-one
CID 101624393
(1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde
CID 158036478
methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
CID 158404403

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H]2CCCC[C@@]23O[C@@H]1[C@@]1(O3)/C(=C/c2ccccc2)CCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is GJGZJYPXRJKVHW-QRGBKZOXSA-N. The full InChI is InChI=1S/C26H26O3/c27-23-17-20-11-6-7-15-25(20)28-24(23)26(29-25)21(16-18-8-2-1-3-9-18)14-13-19-10-4-5-12-22(19)26/h1-5,8-10,12,16,20,24H,6-7,11,13-15,17H2/b21-16+/t20-,24-,25-,26+/m0/s1.
What are the key properties of (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?
(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 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,4R,6'S,9'R)-3-benzylidenespiro[1,2-dihydronaphthalene-4,10'-11,12-dioxatricyclo[7.2.1.01,6]dodecane]-8'-one is sourced from PubChem (CID 139090335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).