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

C24H34O5 — CID 14313704

IUPAC[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C[C@]3(O)[C@@H](C(C)C)CC[C@]3(C)CC=C2C)cc1OC
InChIInChI=1S/C24H34O5/c1-15(2)18-10-12-23(4)11-9-16(3)21(14-24(18,23)26)29-22(25)17-7-8-19(27-5)20(13-17)28-6/h7-9,13,15,18,21,26H,10-12,14H2,1-6H3/t18-,21-,23+,24+/m1/s1
InChIKeyFRTKCHBXZYXDGA-JIYUALFRSA-N
MW402.53 g/mol
LogP4.77
Rot. Bonds5

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

[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate (PubChem CID 14313704) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate
PubChem CID14313704
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C[C@]3(O)[C@@H](C(C)C)CC[C@]3(C)CC=C2C)cc1OC
InChIInChI=1S/C24H34O5/c1-15(2)18-10-12-23(4)11-9-16(3)21(14-24(18,23)26)29-22(25)17-7-8-19(27-5)20(13-17)28-6/h7-9,13,15,18,21,26H,10-12,14H2,1-6H3/t18-,21-,23+,24+/m1/s1
InChIKeyFRTKCHBXZYXDGA-JIYUALFRSA-N
XLogP4.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate 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 [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate (CID 14313704) is [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@@H]2C[C@]3(O)[C@@H](C(C)C)CC[C@]3(C)CC=C2C)cc1OC.
What is the InChIKey of [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate?
The InChIKey is FRTKCHBXZYXDGA-JIYUALFRSA-N. The full InChI is InChI=1S/C24H34O5/c1-15(2)18-10-12-23(4)11-9-16(3)21(14-24(18,23)26)29-22(25)17-7-8-19(27-5)20(13-17)28-6/h7-9,13,15,18,21,26H,10-12,14H2,1-6H3/t18-,21-,23+,24+/m1/s1.
What are the key properties of [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate?
[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate has a molecular weight of 402.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 14313704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).