[(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

C22H30O5 — CID 163039269

IUPAC[(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
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C(C(C)C)[C@H](O)C1
InChIInChI=1S/C22H30O5/c1-13(2)18-17(24)12-14(3)6-5-11-22(4)20(27-22)19(18)26-21(25)15-7-9-16(23)10-8-15/h6-10,13,17-20,23-24H,5,11-12H2,1-4H3/t17-,18?,19+,20-,22-/m1/s1
InChIKeyNGYZWSYKACZQMP-COTSHSOVSA-N
MW374.48 g/mol
LogP3.84
Rot. Bonds3

About [(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

[(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 (PubChem CID 163039269) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163039269
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(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
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C(C(C)C)[C@H](O)C1
InChIInChI=1S/C22H30O5/c1-13(2)18-17(24)12-14(3)6-5-11-22(4)20(27-22)19(18)26-21(25)15-7-9-16(23)10-8-15/h6-10,13,17-20,23-24H,5,11-12H2,1-4H3/t17-,18?,19+,20-,22-/m1/s1
InChIKeyNGYZWSYKACZQMP-COTSHSOVSA-N
XLogP3.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=CCC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C(C(C)C)[C@H](O)C1.
What is the InChIKey of [(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?
The InChIKey is NGYZWSYKACZQMP-COTSHSOVSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(2)18-17(24)12-14(3)6-5-11-22(4)20(27-22)19(18)26-21(25)15-7-9-16(23)10-8-15/h6-10,13,17-20,23-24H,5,11-12H2,1-4H3/t17-,18?,19+,20-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163039269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).