(5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde

C13H18O3 — CID 11096182

IUPAC(5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@@H](C)[C@@]12CC(C=O)C(=O)O2
InChIInChI=1S/C13H18O3/c1-8(2)11-5-4-9(3)13(11)6-10(7-14)12(15)16-13/h7,9-11H,1,4-6H2,2-3H3/t9-,10?,11-,13+/m1/s1
InChIKeyRKJAAXOLQMOQJH-HWCLQQTBSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds2

About (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde

(5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde (PubChem CID 11096182) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde.

Molecular Properties

Compound Name(5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde
PubChem CID11096182
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@@H](C)[C@@]12CC(C=O)C(=O)O2
InChIInChI=1S/C13H18O3/c1-8(2)11-5-4-9(3)13(11)6-10(7-14)12(15)16-13/h7,9-11H,1,4-6H2,2-3H3/t9-,10?,11-,13+/m1/s1
InChIKeyRKJAAXOLQMOQJH-HWCLQQTBSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

Curcumalactone
CID 15071433
(3S,5S,6S,9S)-6-methyl-3-propan-2-yl-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one
CID 101618788
1-Oxa-3-isopropyl-6-methyl-9-isopropenyl-spiro(4,4)nonan-2-one
CID 578234
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11322659
Methyl 6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 72801077
2-(2-Methylidenecyclopentyl)-5-oxooxolane-3-carbaldehyde
CID 85423798
Tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate
CID 122443585
(3aS,6S,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 122450976
(3aS,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 122450977
tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate
CID 134167906
(3aS,6R,6aS)-6a-ethyl-6-(2-methylprop-2-enyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 134176183
3a-(2,2-Dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038074

Frequently Asked Questions

What is the IUPAC name of (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde?
The IUPAC name of (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde (CID 11096182) is (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde.
What is the SMILES notation for (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde?
The canonical SMILES for (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde is C=C(C)[C@H]1CC[C@@H](C)[C@@]12CC(C=O)C(=O)O2.
What is the InChIKey of (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde?
The InChIKey is RKJAAXOLQMOQJH-HWCLQQTBSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)11-5-4-9(3)13(11)6-10(7-14)12(15)16-13/h7,9-11H,1,4-6H2,2-3H3/t9-,10?,11-,13+/m1/s1.
What are the key properties of (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde?
(5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,9R)-6-methyl-2-oxo-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonane-3-carbaldehyde is sourced from PubChem (CID 11096182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).