(1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one

C14H18O2 — CID 11171999

IUPAC(1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one
SMILESCC(=O)[C@@H]1C=C(C)[C@]2(C1)C(=O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C14H18O2/c1-8-5-11(9(2)15)7-14(8)12-4-3-10(6-12)13(14)16/h5,10-12H,3-4,6-7H2,1-2H3/t10-,11+,12+,14-/m0/s1
InChIKeyPIRRWFBIZUSGBE-SFTQSGBHSA-N
MW218.30 g/mol
LogP2.53
Rot. Bonds1

About (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one

(1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one (PubChem CID 11171999) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one.

Molecular Properties

Compound Name(1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one
PubChem CID11171999
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one
SMILESCC(=O)[C@@H]1C=C(C)[C@]2(C1)C(=O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C14H18O2/c1-8-5-11(9(2)15)7-14(8)12-4-3-10(6-12)13(14)16/h5,10-12H,3-4,6-7H2,1-2H3/t10-,11+,12+,14-/m0/s1
InChIKeyPIRRWFBIZUSGBE-SFTQSGBHSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
3-oxospiro[bicyclo[2.2.1]heptane-2,2'-cyclopropane]-1'-carboxylic acid
CID 175836658
3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 164833317
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 15599975
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859
(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
CID 11781090
ethyl (1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylate
CID 164833339
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one
CID 548930
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 164667910
1-[4-(4-chlorophenyl)-2-hydroxycyclohexyl]ethanone
CID 91060117

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one?
The IUPAC name of (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one (CID 11171999) is (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one.
What is the SMILES notation for (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one?
The canonical SMILES for (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one is CC(=O)[C@@H]1C=C(C)[C@]2(C1)C(=O)[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one?
The InChIKey is PIRRWFBIZUSGBE-SFTQSGBHSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-5-11(9(2)15)7-14(8)12-4-3-10(6-12)13(14)16/h5,10-12H,3-4,6-7H2,1-2H3/t10-,11+,12+,14-/m0/s1.
What are the key properties of (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one?
(1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3'S,4R)-3'-acetyl-1'-methylspiro[bicyclo[2.2.1]heptane-3,5'-cyclopentene]-2-one is sourced from PubChem (CID 11171999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).