(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol

C15H26O3 — CID 163029056

IUPAC(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](O)C1
InChIInChI=1S/C15H26O3/c1-9(2)12-11(16)8-10(3)6-5-7-15(4)14(18-15)13(12)17/h6,9,11-14,16-17H,5,7-8H2,1-4H3/b10-6+/t11-,12-,13-,14-,15-/m1/s1
InChIKeyZLJPGLNKPXPCBJ-KPJILVBUSA-N
MW254.37 g/mol
LogP2.27
Rot. Bonds1

About (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol

(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol (PubChem CID 163029056) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol.

Molecular Properties

Compound Name(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol
PubChem CID163029056
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](O)C1
InChIInChI=1S/C15H26O3/c1-9(2)12-11(16)8-10(3)6-5-7-15(4)14(18-15)13(12)17/h6,9,11-14,16-17H,5,7-8H2,1-4H3/b10-6+/t11-,12-,13-,14-,15-/m1/s1
InChIKeyZLJPGLNKPXPCBJ-KPJILVBUSA-N
XLogP2.27
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol with MolForge

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Related Compounds

[(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,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
2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 162852130
(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
CID 163028114
[(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,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
[(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,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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol?
The IUPAC name of (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) is (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol.
What is the SMILES notation for (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol?
The canonical SMILES for (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol is C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](O)C1.
What is the InChIKey of (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol?
The InChIKey is ZLJPGLNKPXPCBJ-KPJILVBUSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)12-11(16)8-10(3)6-5-7-15(4)14(18-15)13(12)17/h6,9,11-14,16-17H,5,7-8H2,1-4H3/b10-6+/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol?
(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol has a molecular weight of 254.37 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol is sourced from PubChem (CID 163029056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).