[(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

C20H24O7 — CID 118881734

IUPAC[(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
SMILESCC(=O)O[C@@H]1C=CC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)CO)C1
InChIInChI=1S/C20H24O7/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,3-4,9-10,12H2,1-2H3/b13-8+,15-5-/t16-,18-,20?/m1/s1
InChIKeyHNXPRSYOBDOXJV-JDTKHTKGSA-N
MW376.41 g/mol
LogP1.59
Rot. Bonds7

About [(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

[(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 (PubChem CID 118881734) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118881734
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C=CC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)CO)C1
InChIInChI=1S/C20H24O7/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,3-4,9-10,12H2,1-2H3/b13-8+,15-5-/t16-,18-,20?/m1/s1
InChIKeyHNXPRSYOBDOXJV-JDTKHTKGSA-N
XLogP1.59
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.59
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'}

Analyze [(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 with MolForge

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Related Compounds

Miliusol
CID 11956143
(+)-Miliusate
CID 44406792
(+)-Miliusane Xviii
CID 44406789
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] methyl carbonate
CID 11639134
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] undecanoate
CID 11670049
(+)-Miliusane Ix
CID 11552004
(+)-Miliusane Xvii
CID 11581316
(-)-Miliusane Xix
CID 11602160
(+)-Miliusane Xvi
CID 11653392
[(1R,5R,9S)-1-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 11667673
(+)-Miliusane Xii/Xiii
CID 44406800
(+)-Miliusane X/Xi
CID 44406805

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C=CC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)CO)C1.
What is the InChIKey of [(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?
The InChIKey is HNXPRSYOBDOXJV-JDTKHTKGSA-N. The full InChI is InChI=1S/C20H24O7/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,3-4,9-10,12H2,1-2H3/b13-8+,15-5-/t16-,18-,20?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 376.41 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118881734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).