[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate

C22H28O5 — CID 53495956

IUPAC[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
SMILESC=CC[C@H](OC(=O)c1ccccc1)[C@H](C)C(=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C22H28O5/c1-3-10-18(26-21(24)17-11-6-4-7-12-17)16(2)20(23)19-15-25-22(27-19)13-8-5-9-14-22/h3-4,6-7,11-12,16,18-19H,1,5,8-10,13-15H2,2H3/t16-,18-,19+/m0/s1
InChIKeyTZJRXQITRHXWTE-YTQUADARSA-N
MW372.46 g/mol
LogP4.07
Rot. Bonds7

About [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate

[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate (PubChem CID 53495956) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
PubChem CID53495956
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
SMILESC=CC[C@H](OC(=O)c1ccccc1)[C@H](C)C(=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C22H28O5/c1-3-10-18(26-21(24)17-11-6-4-7-12-17)16(2)20(23)19-15-25-22(27-19)13-8-5-9-14-22/h3-4,6-7,11-12,16,18-19H,1,5,8-10,13-15H2,2H3/t16-,18-,19+/m0/s1
InChIKeyTZJRXQITRHXWTE-YTQUADARSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
CID 124837271
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
CID 11155967
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873
1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69150420
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enoxy]-diphenylsilane
CID 11597593
(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane
CID 71477674
[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate
CID 11123320

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate?
The IUPAC name of [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate (CID 53495956) is [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate.
What is the SMILES notation for [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate?
The canonical SMILES for [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate is C=CC[C@H](OC(=O)c1ccccc1)[C@H](C)C(=O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate?
The InChIKey is TZJRXQITRHXWTE-YTQUADARSA-N. The full InChI is InChI=1S/C22H28O5/c1-3-10-18(26-21(24)17-11-6-4-7-12-17)16(2)20(23)19-15-25-22(27-19)13-8-5-9-14-22/h3-4,6-7,11-12,16,18-19H,1,5,8-10,13-15H2,2H3/t16-,18-,19+/m0/s1.
What are the key properties of [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate?
[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate has a molecular weight of 372.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate is sourced from PubChem (CID 53495956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).