(3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one

C13H16O3 — CID 135042363

IUPAC(3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCC(O)CCC1=CC=C[C@]2(CO2)C1=O
InChIInChI=1S/C13H16O3/c1-2-4-11(14)7-6-10-5-3-8-13(9-16-13)12(10)15/h2-3,5,8,11,14H,1,4,6-7,9H2/t11?,13-/m0/s1
InChIKeyXORQXYFIGVCZFG-YUZLPWPTSA-N
MW220.27 g/mol
LogP1.54
Rot. Bonds5

About (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one

(3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 135042363) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name(3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID135042363
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCC(O)CCC1=CC=C[C@]2(CO2)C1=O
InChIInChI=1S/C13H16O3/c1-2-4-11(14)7-6-10-5-3-8-13(9-16-13)12(10)15/h2-3,5,8,11,14H,1,4,6-7,9H2/t11?,13-/m0/s1
InChIKeyXORQXYFIGVCZFG-YUZLPWPTSA-N
XLogP1.54
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
CID 21627523
Spiro[5,6,7,8-tetrahydronaphthalene-1,2'-oxirane]-2-one
CID 11084410
spiro[2,3-dihydro-1H-indene-4,2'-oxirane]-5-one
CID 24752228
4-(1-Hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-4,6-dien-8-one
CID 72197418
4-Pentadecyl-1-oxaspiro[2.5]octa-4,6-dien-8-one
CID 148241057
6-(hydroxymethyl)spiro[2,3-dihydro-1H-indene-4,2'-oxirane]-5-one
CID 24752232
5-Hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
CID 73813706
5-(3-Hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 102484136
5-But-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 102591824
(2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
CID 162979029

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 135042363) is (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one is C=CCC(O)CCC1=CC=C[C@]2(CO2)C1=O.
What is the InChIKey of (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is XORQXYFIGVCZFG-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-4-11(14)7-6-10-5-3-8-13(9-16-13)12(10)15/h2-3,5,8,11,14H,1,4,6-7,9H2/t11?,13-/m0/s1.
What are the key properties of (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one?
(3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 220.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 135042363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).