(1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

C19H28O — CID 11448681

IUPAC(1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=C[C@H]1C[C@@H](C=C)[C@]2(C1)C(=O)C[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C19H28O/c1-6-13-9-14(7-2)19(11-13)12(3)8-15-16(10-17(19)20)18(15,4)5/h6-7,12-16H,1-2,8-11H2,3-5H3/t12-,13+,14-,15-,16+,19-/m1/s1
InChIKeyGQHDYHDBVASXBY-XPYFFNBCSA-N
MW272.43 g/mol
LogP4.64
Rot. Bonds2

About (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

(1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (PubChem CID 11448681) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
PubChem CID11448681
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=C[C@H]1C[C@@H](C=C)[C@]2(C1)C(=O)C[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C19H28O/c1-6-13-9-14(7-2)19(11-13)12(3)8-15-16(10-17(19)20)18(15,4)5/h6-7,12-16H,1-2,8-11H2,3-5H3/t12-,13+,14-,15-,16+,19-/m1/s1
InChIKeyGQHDYHDBVASXBY-XPYFFNBCSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The IUPAC name of (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (CID 11448681) is (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.
What is the SMILES notation for (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The canonical SMILES for (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is C=C[C@H]1C[C@@H](C=C)[C@]2(C1)C(=O)C[C@H]1[C@@H](C[C@H]2C)C1(C)C.
What is the InChIKey of (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The InChIKey is GQHDYHDBVASXBY-XPYFFNBCSA-N. The full InChI is InChI=1S/C19H28O/c1-6-13-9-14(7-2)19(11-13)12(3)8-15-16(10-17(19)20)18(15,4)5/h6-7,12-16H,1-2,8-11H2,3-5H3/t12-,13+,14-,15-,16+,19-/m1/s1.
What are the key properties of (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
(1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one has a molecular weight of 272.43 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'S,4R,4'S,5R,7R)-2',4'-bis(ethenyl)-5,8,8-trimethylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is sourced from PubChem (CID 11448681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).