[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate

C25H34O7 — CID 162808319

IUPAC[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C=C(C)[C@@H](O)C[C@]3(C)[C@@H]2[C@@](O)(C(C)C)C[C@H]3OC(C)=O)cc1
InChIInChI=1S/C25H34O7/c1-14(2)25(29)13-21(31-16(4)26)24(5)12-19(27)15(3)11-20(22(24)25)32-23(28)17-7-9-18(30-6)10-8-17/h7-11,14,19-22,27,29H,12-13H2,1-6H3/t19-,20-,21+,22+,24-,25-/m0/s1
InChIKeyMJRQFVHNBIOTNW-HDRNILEYSA-N
MW446.54 g/mol
LogP3.28
Rot. Bonds5

About [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate

[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate (PubChem CID 162808319) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
PubChem CID162808319
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C=C(C)[C@@H](O)C[C@]3(C)[C@@H]2[C@@](O)(C(C)C)C[C@H]3OC(C)=O)cc1
InChIInChI=1S/C25H34O7/c1-14(2)25(29)13-21(31-16(4)26)24(5)12-19(27)15(3)11-20(22(24)25)32-23(28)17-7-9-18(30-6)10-8-17/h7-11,14,19-22,27,29H,12-13H2,1-6H3/t19-,20-,21+,22+,24-,25-/m0/s1
InChIKeyMJRQFVHNBIOTNW-HDRNILEYSA-N
XLogP3.28
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The IUPAC name of [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate (CID 162808319) is [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2C=C(C)[C@@H](O)C[C@]3(C)[C@@H]2[C@@](O)(C(C)C)C[C@H]3OC(C)=O)cc1.
What is the InChIKey of [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The InChIKey is MJRQFVHNBIOTNW-HDRNILEYSA-N. The full InChI is InChI=1S/C25H34O7/c1-14(2)25(29)13-21(31-16(4)26)24(5)12-19(27)15(3)11-20(22(24)25)32-23(28)17-7-9-18(30-6)10-8-17/h7-11,14,19-22,27,29H,12-13H2,1-6H3/t19-,20-,21+,22+,24-,25-/m0/s1.
What are the key properties of [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate has a molecular weight of 446.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 162808319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).