(2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one

C16H16O2 — CID 102153003

IUPAC(2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one
SMILESC/C(=C\c1ccccc1)[C@@H]1C[C@]12C=CCOC2=O
InChIInChI=1S/C16H16O2/c1-12(10-13-6-3-2-4-7-13)14-11-16(14)8-5-9-18-15(16)17/h2-8,10,14H,9,11H2,1H3/b12-10+/t14-,16+/m0/s1
InChIKeyBTXKBMGINSDPHJ-HKFUTYSHSA-N
MW240.30 g/mol
LogP3.21
Rot. Bonds2

About (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one

(2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one (PubChem CID 102153003) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one
PubChem CID102153003
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one
SMILESC/C(=C\c1ccccc1)[C@@H]1C[C@]12C=CCOC2=O
InChIInChI=1S/C16H16O2/c1-12(10-13-6-3-2-4-7-13)14-11-16(14)8-5-9-18-15(16)17/h2-8,10,14H,9,11H2,1H3/b12-10+/t14-,16+/m0/s1
InChIKeyBTXKBMGINSDPHJ-HKFUTYSHSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.21
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

(2R,3R)-2-[(E)-2-phenylethenyl]-5-oxaspiro[2.5]oct-7-en-4-one
CID 102423593
(2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one
CID 102153001
(2R)-2-[(E)-1-phenylprop-1-en-2-yl]oxirane
CID 178197611
1-(1-phenylprop-1-en-2-yloxy)adamantane
CID 69415188
2-nitroprop-1-enylbenzene
CID 12807
[(E)-2-[(1R)-cyclohex-2-en-1-yl]prop-1-enyl]benzene
CID 140946017
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
(2R,3R)-3-hydroxy-2-[(E)-1-phenylprop-1-en-2-yl]-2,3-dihydrochromen-4-one
CID 16726170
(4S)-1-[(1S)-1-phenylethyl]-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
CID 14465638
trimethyl-[(Z)-1-phenylprop-1-en-2-yl]oxysilane
CID 10822185
(Z)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 7429607
2,2-dimethyl-5-oxo-4-[(E)-1-phenylprop-1-en-2-yl]furan-3-carboxylic acid
CID 5376536

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one?
The IUPAC name of (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one (CID 102153003) is (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one.
What is the SMILES notation for (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one?
The canonical SMILES for (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one is C/C(=C\c1ccccc1)[C@@H]1C[C@]12C=CCOC2=O.
What is the InChIKey of (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one?
The InChIKey is BTXKBMGINSDPHJ-HKFUTYSHSA-N. The full InChI is InChI=1S/C16H16O2/c1-12(10-13-6-3-2-4-7-13)14-11-16(14)8-5-9-18-15(16)17/h2-8,10,14H,9,11H2,1H3/b12-10+/t14-,16+/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one?
(2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one has a molecular weight of 240.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one is sourced from PubChem (CID 102153003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).