2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde

C13H18O5 — CID 164673422

IUPAC2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde
SMILESC=C[C@]1(C)COC(=O)[C@@]12OC(C)(C)O[C@@H]2CC=O
InChIInChI=1S/C13H18O5/c1-5-12(4)8-16-10(15)13(12)9(6-7-14)17-11(2,3)18-13/h5,7,9H,1,6,8H2,2-4H3/t9-,12-,13-/m1/s1
InChIKeyKDELIZKXDQYSRQ-OASPWFOLSA-N
MW254.28 g/mol
LogP1.21
Rot. Bonds3

About 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde

2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde (PubChem CID 164673422) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde
PubChem CID164673422
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde
SMILESC=C[C@]1(C)COC(=O)[C@@]12OC(C)(C)O[C@@H]2CC=O
InChIInChI=1S/C13H18O5/c1-5-12(4)8-16-10(15)13(12)9(6-7-14)17-11(2,3)18-13/h5,7,9H,1,6,8H2,2-4H3/t9-,12-,13-/m1/s1
InChIKeyKDELIZKXDQYSRQ-OASPWFOLSA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
(4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one
CID 71469478
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-prop-2-ynyl-1,3,7-trioxaspiro[4.4]nonan-6-one
CID 164673423
(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-4-prop-2-enyloxolane-2,3-dione
CID 10015949
[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 10017559
(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-4-prop-2-enyloxolane-2,3-dione
CID 10400918
[(2R,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 10447382
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 101767332

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde (CID 164673422) is 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde is C=C[C@]1(C)COC(=O)[C@@]12OC(C)(C)O[C@@H]2CC=O.
What is the InChIKey of 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde?
The InChIKey is KDELIZKXDQYSRQ-OASPWFOLSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-12(4)8-16-10(15)13(12)9(6-7-14)17-11(2,3)18-13/h5,7,9H,1,6,8H2,2-4H3/t9-,12-,13-/m1/s1.
What are the key properties of 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde?
2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde has a molecular weight of 254.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-6-oxo-1,3,7-trioxaspiro[4.4]nonan-4-yl]acetaldehyde is sourced from PubChem (CID 164673422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).