[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate

C22H30O3 — CID 10125942

IUPAC[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate
SMILESCC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H30O3/c1-15(2)22(24)13-12-21(4)11-10-16(3)14-18(19(21)22)25-20(23)17-8-6-5-7-9-17/h5-10,15,18-19,24H,11-14H2,1-4H3/t18-,19+,21-,22+/m0/s1
InChIKeyYOLDXKHOBUWSGX-YUVXSKOASA-N
MW342.48 g/mol
LogP4.76
Rot. Bonds3

About [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate

[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate (PubChem CID 10125942) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate
PubChem CID10125942
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate
SMILESCC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H30O3/c1-15(2)22(24)13-12-21(4)11-10-16(3)14-18(19(21)22)25-20(23)17-8-6-5-7-9-17/h5-10,15,18-19,24H,11-14H2,1-4H3/t18-,19+,21-,22+/m0/s1
InChIKeyYOLDXKHOBUWSGX-YUVXSKOASA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
The IUPAC name of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate (CID 10125942) is [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate.
What is the SMILES notation for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
The canonical SMILES for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate is CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
The InChIKey is YOLDXKHOBUWSGX-YUVXSKOASA-N. The full InChI is InChI=1S/C22H30O3/c1-15(2)22(24)13-12-21(4)11-10-16(3)14-18(19(21)22)25-20(23)17-8-6-5-7-9-17/h5-10,15,18-19,24H,11-14H2,1-4H3/t18-,19+,21-,22+/m0/s1.
What are the key properties of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate has a molecular weight of 342.48 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate is sourced from PubChem (CID 10125942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).