(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

C25H24O3 — CID 11164647

IUPAC(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
SMILESC[C@]12CCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C25H24O3/c1-23-14-7-15-24(23)27-22(21(23)26)25(28-24)19(16-17-8-3-2-4-9-17)13-12-18-10-5-6-11-20(18)25/h2-6,8-11,16,22H,7,12-15H2,1H3/b19-16+/t22-,23+,24-,25?/m0/s1
InChIKeyRINQQERVXNJMHK-PXKBMZPTSA-N
MW372.46 g/mol
LogP4.80
Rot. Bonds1

About (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

(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 (PubChem CID 11164647) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11164647
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name(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
SMILESC[C@]12CCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccccc2)CCc2ccccc21
InChIInChI=1S/C25H24O3/c1-23-14-7-15-24(23)27-22(21(23)26)25(28-24)19(16-17-8-3-2-4-9-17)13-12-18-10-5-6-11-20(18)25/h2-6,8-11,16,22H,7,12-15H2,1H3/b19-16+/t22-,23+,24-,25?/m0/s1
InChIKeyRINQQERVXNJMHK-PXKBMZPTSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC[C@@]13O[C@@H](C2=O)C1(O3)/C(=C/c2ccccc2)CCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is RINQQERVXNJMHK-PXKBMZPTSA-N. The full InChI is InChI=1S/C25H24O3/c1-23-14-7-15-24(23)27-22(21(23)26)25(28-24)19(16-17-8-3-2-4-9-17)13-12-18-10-5-6-11-20(18)25/h2-6,8-11,16,22H,7,12-15H2,1H3/b19-16+/t22-,23+,24-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.46 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11164647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).