(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate

C22H31NO3 — CID 162888285

IUPAC(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
SMILESCC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccccc2N)C1
InChIInChI=1S/C22H31NO3/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-7-5-6-8-17(16)23/h5-9,14,18-19,25H,10-13,23H2,1-4H3
InChIKeyHKHOXKLGGSDMQO-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.34
Rot. Bonds3

About (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate

(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate (PubChem CID 162888285) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate.

Molecular Properties

Compound Name(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
PubChem CID162888285
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
SMILESCC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccccc2N)C1
InChIInChI=1S/C22H31NO3/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-7-5-6-8-17(16)23/h5-9,14,18-19,25H,10-13,23H2,1-4H3
InChIKeyHKHOXKLGGSDMQO-UHFFFAOYSA-N
XLogP4.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate?
The IUPAC name of (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate (CID 162888285) is (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate.
What is the SMILES notation for (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate?
The canonical SMILES for (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate is CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccccc2N)C1.
What is the InChIKey of (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate?
The InChIKey is HKHOXKLGGSDMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-7-5-6-8-17(16)23/h5-9,14,18-19,25H,10-13,23H2,1-4H3.
What are the key properties of (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate?
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate has a molecular weight of 357.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate is sourced from PubChem (CID 162888285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).