(3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one

C16H18O2 — CID 134848058

IUPAC(3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one
SMILESCCCC[C@H]1COC(=O)[C@]12C=C2c1ccccc1
InChIInChI=1S/C16H18O2/c1-2-3-9-13-11-18-15(17)16(13)10-14(16)12-7-5-4-6-8-12/h4-8,10,13H,2-3,9,11H2,1H3/t13-,16+/m0/s1
InChIKeyIGTBOLMDPVWAIB-XJKSGUPXSA-N
MW242.32 g/mol
LogP3.43
Rot. Bonds4

About (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one

(3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one (PubChem CID 134848058) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one.

Molecular Properties

Compound Name(3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one
PubChem CID134848058
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one
SMILESCCCC[C@H]1COC(=O)[C@]12C=C2c1ccccc1
InChIInChI=1S/C16H18O2/c1-2-3-9-13-11-18-15(17)16(13)10-14(16)12-7-5-4-6-8-12/h4-8,10,13H,2-3,9,11H2,1H3/t13-,16+/m0/s1
InChIKeyIGTBOLMDPVWAIB-XJKSGUPXSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(5-butyl-4,4-dimethylcyclohexen-1-yl)benzene
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4-butyl-2-phenyl-4H-1,3-oxazol-5-one;pentane
CID 123819241
(3S,4R)-4-pentyl-3-phenyloxolan-2-one
CID 102094914
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CID 11065916
cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one
CID 10889734
(4R)-3-amino-4-butyl-2-phenylcyclobut-2-en-1-one
CID 76764195
1,1'-biphenyl;hexadecane
CID 173308514
5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane
CID 56696195
(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 131856201
(2-butylcyclopentyl)benzene
CID 20616758

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one?
The IUPAC name of (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one (CID 134848058) is (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one.
What is the SMILES notation for (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one?
The canonical SMILES for (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one is CCCC[C@H]1COC(=O)[C@]12C=C2c1ccccc1.
What is the InChIKey of (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one?
The InChIKey is IGTBOLMDPVWAIB-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-3-9-13-11-18-15(17)16(13)10-14(16)12-7-5-4-6-8-12/h4-8,10,13H,2-3,9,11H2,1H3/t13-,16+/m0/s1.
What are the key properties of (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one?
(3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one has a molecular weight of 242.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one is sourced from PubChem (CID 134848058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).