(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

C21H32O — CID 11150754

IUPAC(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=C[C@@H]1CCC[C@]12C(=O)[C@@H](CC(=C)C)[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C21H32O/c1-7-15-9-8-10-21(15)14(4)12-17-18(20(17,5)6)16(19(21)22)11-13(2)3/h7,14-18H,1-2,8-12H2,3-6H3/t14-,15-,16+,17-,18+,21-/m1/s1
InChIKeyJODYIJKESSFGOO-ARCNBWKDSA-N
MW300.49 g/mol
LogP5.42
Rot. Bonds3

About (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one

(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (PubChem CID 11150754) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
PubChem CID11150754
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
SMILESC=C[C@@H]1CCC[C@]12C(=O)[C@@H](CC(=C)C)[C@H]1[C@@H](C[C@H]2C)C1(C)C
InChIInChI=1S/C21H32O/c1-7-15-9-8-10-21(15)14(4)12-17-18(20(17,5)6)16(19(21)22)11-13(2)3/h7,14-18H,1-2,8-12H2,3-6H3/t14-,15-,16+,17-,18+,21-/m1/s1
InChIKeyJODYIJKESSFGOO-ARCNBWKDSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[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 (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The IUPAC name of (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one (CID 11150754) is (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one.
What is the SMILES notation for (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The canonical SMILES for (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is C=C[C@@H]1CCC[C@]12C(=O)[C@@H](CC(=C)C)[C@H]1[C@@H](C[C@H]2C)C1(C)C.
What is the InChIKey of (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
The InChIKey is JODYIJKESSFGOO-ARCNBWKDSA-N. The full InChI is InChI=1S/C21H32O/c1-7-15-9-8-10-21(15)14(4)12-17-18(20(17,5)6)16(19(21)22)11-13(2)3/h7,14-18H,1-2,8-12H2,3-6H3/t14-,15-,16+,17-,18+,21-/m1/s1.
What are the key properties of (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one?
(1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one has a molecular weight of 300.49 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,2'S,4R,5R,7R)-2'-ethenyl-5,8,8-trimethyl-2-(2-methylprop-2-enyl)spiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one is sourced from PubChem (CID 11150754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).