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

C23H32O5 — CID 10271607

IUPAC[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O
InChIInChI=1S/C23H32O5/c1-14(2)23(26)11-10-22(4)9-8-15(3)12-19(20(22)23)28-21(25)16-6-7-17(24)18(13-16)27-5/h6-8,13-14,19-20,24,26H,9-12H2,1-5H3/t19-,20+,22-,23+/m0/s1
InChIKeyYEQVRBJRNFLOQJ-PABCKOPISA-N
MW388.50 g/mol
LogP4.47
Rot. Bonds4

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

[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate (PubChem CID 10271607) has the molecular formula C23H32O5 and a molecular weight of 388.50 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] 4-hydroxy-3-methoxybenzoate.

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] 4-hydroxy-3-methoxybenzoate
PubChem CID10271607
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O
InChIInChI=1S/C23H32O5/c1-14(2)23(26)11-10-22(4)9-8-15(3)12-19(20(22)23)28-21(25)16-6-7-17(24)18(13-16)27-5/h6-8,13-14,19-20,24,26H,9-12H2,1-5H3/t19-,20+,22-,23+/m0/s1
InChIKeyYEQVRBJRNFLOQJ-PABCKOPISA-N
XLogP4.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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] 4-hydroxy-3-methoxybenzoate 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] 4-hydroxy-3-methoxybenzoate?
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] 4-hydroxy-3-methoxybenzoate (CID 10271607) is [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate.
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] 4-hydroxy-3-methoxybenzoate?
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] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O.
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] 4-hydroxy-3-methoxybenzoate?
The InChIKey is YEQVRBJRNFLOQJ-PABCKOPISA-N. The full InChI is InChI=1S/C23H32O5/c1-14(2)23(26)11-10-22(4)9-8-15(3)12-19(20(22)23)28-21(25)16-6-7-17(24)18(13-16)27-5/h6-8,13-14,19-20,24,26H,9-12H2,1-5H3/t19-,20+,22-,23+/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] 4-hydroxy-3-methoxybenzoate?
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 388.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 10271607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).