[(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

C17H28O4 — CID 163067799

IUPAC[(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
SMILESCC(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C17H28O4/c1-10(2)14-13(20-12(4)18)9-11(3)7-6-8-17(5)16(21-17)15(14)19/h7,10,13-16,19H,6,8-9H2,1-5H3/b11-7+/t13-,14-,15-,16-,17-/m1/s1
InChIKeyFOQXNKIUPIUEKJ-DJMBKAIUSA-N
MW296.41 g/mol
LogP2.84
Rot. Bonds2

About [(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

[(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 (PubChem CID 163067799) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163067799
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C17H28O4/c1-10(2)14-13(20-12(4)18)9-11(3)7-6-8-17(5)16(21-17)15(14)19/h7,10,13-16,19H,6,8-9H2,1-5H3/b11-7+/t13-,14-,15-,16-,17-/m1/s1
InChIKeyFOQXNKIUPIUEKJ-DJMBKAIUSA-N
XLogP2.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1R,2R,3S,4R,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-phenylprop-2-enoate
CID 162947905
(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol
CID 163029056
[(1S,2R,3S,4R,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
CID 18397966
[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
CID 125357671
[(1R,2R,3R,4S,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
CID 129445516
[(1R,2R,3R,4R,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-hydroxy-4-methoxybenzoate
CID 163018285
[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
CID 162998773
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-hydroxy-2-methylbutanoate
CID 46850518
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 162892315
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
[(1R,2S,4R,10R)-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 4-hydroxybenzoate
CID 163039269

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]1C(C)C.
What is the InChIKey of [(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?
The InChIKey is FOQXNKIUPIUEKJ-DJMBKAIUSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)14-13(20-12(4)18)9-11(3)7-6-8-17(5)16(21-17)15(14)19/h7,10,13-16,19H,6,8-9H2,1-5H3/b11-7+/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 296.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163067799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).