[(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate

C20H26O7 — CID 134817063

IUPAC[(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)CO)C1
InChIInChI=1S/C20H26O7/c1-13(4-3-5-15(11-21)12-22)8-18-20(10-19(25)27-18)9-16(26-14(2)23)6-7-17(20)24/h5,8,11,16,18,22H,3-4,6-7,9-10,12H2,1-2H3/b13-8+,15-5-/t16-,18-,20?/m1/s1
InChIKeyFIOVTTCZCTUAQI-JDTKHTKGSA-N
MW378.42 g/mol
LogP1.82
Rot. Bonds7

About [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate

[(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate (PubChem CID 134817063) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
PubChem CID134817063
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)CO)C1
InChIInChI=1S/C20H26O7/c1-13(4-3-5-15(11-21)12-22)8-18-20(10-19(25)27-18)9-16(26-14(2)23)6-7-17(20)24/h5,8,11,16,18,22H,3-4,6-7,9-10,12H2,1-2H3/b13-8+,15-5-/t16-,18-,20?/m1/s1
InChIKeyFIOVTTCZCTUAQI-JDTKHTKGSA-N
XLogP1.82
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 118881745
[(1R,9S)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 118881734
(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
CID 72695693
[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-hydroxyacetate
CID 118579640
(1R)-1-(2,6-dimethylhepta-1,5-dienyl)-8-hydroxy-2-oxaspiro[4.5]decane-3,6,9-trione
CID 123345416
N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
CID 73033506
[(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 11552004
[(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 118881729
[(1R,9S)-1-(2,6-dimethylhepta-1,5-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] cyclopentanecarboxylate
CID 123918224
[(1R,8S,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 162246377
[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 134318695
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 3,5-dichlorobenzoate
CID 11648604

Frequently Asked Questions

What is the IUPAC name of [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The IUPAC name of [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate (CID 134817063) is [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate.
What is the SMILES notation for [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The canonical SMILES for [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate is CC(=O)O[C@@H]1CCC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)CO)C1.
What is the InChIKey of [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The InChIKey is FIOVTTCZCTUAQI-JDTKHTKGSA-N. The full InChI is InChI=1S/C20H26O7/c1-13(4-3-5-15(11-21)12-22)8-18-20(10-19(25)27-18)9-16(26-14(2)23)6-7-17(20)24/h5,8,11,16,18,22H,3-4,6-7,9-10,12H2,1-2H3/b13-8+,15-5-/t16-,18-,20?/m1/s1.
What are the key properties of [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
[(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate has a molecular weight of 378.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate is sourced from PubChem (CID 134817063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).