N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide

C20H29NO5 — CID 73033506

IUPACN-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
SMILESCC(=O)NC1CC(=O)C2(CC(=O)OC2C=C(C)CCC=C(C)C)CC1O
InChIInChI=1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22)
InChIKeyIFURIYNUZYASFB-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.21
Rot. Bonds5

About N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide

N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide (PubChem CID 73033506) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
PubChem CID73033506
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC NameN-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
SMILESCC(=O)NC1CC(=O)C2(CC(=O)OC2C=C(C)CCC=C(C)C)CC1O
InChIInChI=1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22)
InChIKeyIFURIYNUZYASFB-UHFFFAOYSA-N
XLogP2.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
[(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
[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 1-methylpyrrole-2-carboxylate;(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione;1-methylpyrrole-2-carbonyl chloride
CID 162082594

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide?
The IUPAC name of N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide (CID 73033506) is N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide.
What is the SMILES notation for N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide?
The canonical SMILES for N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide is CC(=O)NC1CC(=O)C2(CC(=O)OC2C=C(C)CCC=C(C)C)CC1O.
What is the InChIKey of N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide?
The InChIKey is IFURIYNUZYASFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22).
What are the key properties of N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide?
N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide has a molecular weight of 363.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide is sourced from PubChem (CID 73033506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).