[(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

C20H26O6 — CID 155539718

IUPAC[(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CO)C1
InChIInChI=1S/C20H26O6/c1-13(5-4-6-14(2)12-21)9-18-20(11-19(24)26-18)10-16(25-15(3)22)7-8-17(20)23/h6-9,16,18,21H,4-5,10-12H2,1-3H3/b13-9+,14-6+/t16-,18-,20+/m1/s1
InChIKeyXVBDNZFFDFYDNJ-BOGDQOBQSA-N
MW362.42 g/mol
LogP2.41
Rot. Bonds6

About [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

[(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (PubChem CID 155539718) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
PubChem CID155539718
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CO)C1
InChIInChI=1S/C20H26O6/c1-13(5-4-6-14(2)12-21)9-18-20(11-19(24)26-18)10-16(25-15(3)22)7-8-17(20)23/h6-9,16,18,21H,4-5,10-12H2,1-3H3/b13-9+,14-6+/t16-,18-,20+/m1/s1
InChIKeyXVBDNZFFDFYDNJ-BOGDQOBQSA-N
XLogP2.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-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,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The IUPAC name of [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (CID 155539718) is [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.
What is the SMILES notation for [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The canonical SMILES for [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-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)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CO)C1.
What is the InChIKey of [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The InChIKey is XVBDNZFFDFYDNJ-BOGDQOBQSA-N. The full InChI is InChI=1S/C20H26O6/c1-13(5-4-6-14(2)12-21)9-18-20(11-19(24)26-18)10-16(25-15(3)22)7-8-17(20)23/h6-9,16,18,21H,4-5,10-12H2,1-3H3/b13-9+,14-6+/t16-,18-,20+/m1/s1.
What are the key properties of [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
[(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate has a molecular weight of 362.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate is sourced from PubChem (CID 155539718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).