[(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

C23H32O6 — CID 163018285

IUPAC[(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
SMILESCOc1ccc(C(=O)O[C@@H]2CC(C)=CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc1O
InChIInChI=1S/C23H32O6/c1-13(2)19-18(28-22(26)15-8-9-17(27-5)16(24)12-15)11-14(3)7-6-10-23(4)21(29-23)20(19)25/h7-9,12-13,18-21,24-25H,6,10-11H2,1-5H3/t18-,19+,20-,21-,23-/m1/s1
InChIKeyZFFNBZFMTZLFIX-AIDNLNPPSA-N
MW404.50 g/mol
LogP3.85
Rot. Bonds4

About [(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

[(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 (PubChem CID 163018285) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163018285
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[(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
SMILESCOc1ccc(C(=O)O[C@@H]2CC(C)=CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc1O
InChIInChI=1S/C23H32O6/c1-13(2)19-18(28-22(26)15-8-9-17(27-5)16(24)12-15)11-14(3)7-6-10-23(4)21(29-23)20(19)25/h7-9,12-13,18-21,24-25H,6,10-11H2,1-5H3/t18-,19+,20-,21-,23-/m1/s1
InChIKeyZFFNBZFMTZLFIX-AIDNLNPPSA-N
XLogP3.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-hydroxy-4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C(=O)O[C@@H]2CC(C)=CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc1O.
What is the InChIKey of [(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?
The InChIKey is ZFFNBZFMTZLFIX-AIDNLNPPSA-N. The full InChI is InChI=1S/C23H32O6/c1-13(2)19-18(28-22(26)15-8-9-17(27-5)16(24)12-15)11-14(3)7-6-10-23(4)21(29-23)20(19)25/h7-9,12-13,18-21,24-25H,6,10-11H2,1-5H3/t18-,19+,20-,21-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 404.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163018285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).