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

C25H34O6 — CID 162984538

IUPAC[(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](OC(C)=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C25H34O6/c1-15(2)25(28)12-11-24(5)21(30-17(4)26)14-16(3)13-20(22(24)25)31-23(27)18-7-9-19(29-6)10-8-18/h7-10,14-15,20-22,28H,11-13H2,1-6H3/t20-,21+,22+,24+,25+/m0/s1
InChIKeyOXKMNBITZDQOOE-FSHOYSFVSA-N
MW430.54 g/mol
LogP4.31
Rot. Bonds5

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

[(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate (PubChem CID 162984538) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate
PubChem CID162984538
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](OC(C)=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C25H34O6/c1-15(2)25(28)12-11-24(5)21(30-17(4)26)14-16(3)13-20(22(24)25)31-23(27)18-7-9-19(29-6)10-8-18/h7-10,14-15,20-22,28H,11-13H2,1-6H3/t20-,21+,22+,24+,25+/m0/s1
InChIKeyOXKMNBITZDQOOE-FSHOYSFVSA-N
XLogP4.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The IUPAC name of [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate (CID 162984538) is [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](OC(C)=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1.
What is the InChIKey of [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The InChIKey is OXKMNBITZDQOOE-FSHOYSFVSA-N. The full InChI is InChI=1S/C25H34O6/c1-15(2)25(28)12-11-24(5)21(30-17(4)26)14-16(3)13-20(22(24)25)31-23(27)18-7-9-19(29-6)10-8-18/h7-10,14-15,20-22,28H,11-13H2,1-6H3/t20-,21+,22+,24+,25+/m0/s1.
What are the key properties of [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
[(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate has a molecular weight of 430.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8R,8aS)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 162984538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).