(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid

C17H26O5 — CID 162900243

IUPAC(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@@](C)(O)C=C[C@H]1C(C)C
InChIInChI=1S/C17H26O5/c1-11(2)14-7-9-17(4,21)8-5-6-13(16(19)20)10-15(14)22-12(3)18/h6-7,9,11,14-15,21H,5,8,10H2,1-4H3,(H,19,20)/t14-,15+,17+/m0/s1
InChIKeyOUCNKNHXKXRVQX-ZMSDIMECSA-N
MW310.39 g/mol
LogP2.69
Rot. Bonds3

About (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid

(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid (PubChem CID 162900243) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid
PubChem CID162900243
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@@](C)(O)C=C[C@H]1C(C)C
InChIInChI=1S/C17H26O5/c1-11(2)14-7-9-17(4,21)8-5-6-13(16(19)20)10-15(14)22-12(3)18/h6-7,9,11,14-15,21H,5,8,10H2,1-4H3,(H,19,20)/t14-,15+,17+/m0/s1
InChIKeyOUCNKNHXKXRVQX-ZMSDIMECSA-N
XLogP2.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate
CID 162894972
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[(1R,2R,4E,8R,9E,11S)-2,8-dihydroxy-1,4,8-trimethyl-11-propan-2-ylcyclotrideca-4,9-dien-1-yl]methyl acetate
CID 10021836
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
(1R,7E,11E)-1,11-dimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 177482395
7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 75239044
(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 163472628
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190
(7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 161449094

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid?
The IUPAC name of (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid (CID 162900243) is (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid.
What is the SMILES notation for (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid?
The canonical SMILES for (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid is CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@@](C)(O)C=C[C@H]1C(C)C.
What is the InChIKey of (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid?
The InChIKey is OUCNKNHXKXRVQX-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)14-7-9-17(4,21)8-5-6-13(16(19)20)10-15(14)22-12(3)18/h6-7,9,11,14-15,21H,5,8,10H2,1-4H3,(H,19,20)/t14-,15+,17+/m0/s1.
What are the key properties of (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid?
(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid is sourced from PubChem (CID 162900243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).