(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione

C19H28O5 — CID 72695693

IUPAC(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
SMILESCO[C@H]1CC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C[C@@H]1O
InChIInChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19?/m0/s1
InChIKeyRNXGMPDMYPADJI-VROHWAKZSA-N
MW336.43 g/mol
LogP2.72
Rot. Bonds5

About (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione

(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione (PubChem CID 72695693) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione.

Molecular Properties

Compound Name(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
PubChem CID72695693
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
SMILESCO[C@H]1CC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C[C@@H]1O
InChIInChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19?/m0/s1
InChIKeyRNXGMPDMYPADJI-VROHWAKZSA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione with MolForge

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Related Compounds

N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
CID 73033506
(1R)-1-(2,6-dimethylhepta-1,5-dienyl)-8-hydroxy-2-oxaspiro[4.5]decane-3,6,9-trione
CID 123345416
[(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,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-(2,6-dimethylhepta-1,5-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] cyclopentanecarboxylate
CID 123918224
[(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
methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 162932988
[(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,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
[(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
[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate
CID 72694580
[(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

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione?
The IUPAC name of (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) is (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione.
What is the SMILES notation for (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione?
The canonical SMILES for (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione is CO[C@H]1CC(=O)C2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C[C@@H]1O.
What is the InChIKey of (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione?
The InChIKey is RNXGMPDMYPADJI-VROHWAKZSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19?/m0/s1.
What are the key properties of (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione?
(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione has a molecular weight of 336.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione is sourced from PubChem (CID 72695693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).