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

C24H32O6 — CID 14396665

IUPAC(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
SMILESCC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)CC(C)=CCC12C
InChIInChI=1S/C24H32O6/c1-14(2)24(28)13-20(29-16(4)25)23(5)11-10-15(3)12-19(21(23)24)30-22(27)17-6-8-18(26)9-7-17/h6-10,14,19-21,26,28H,11-13H2,1-5H3
InChIKeyCHQMIQBQLGDCJJ-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.00
Rot. Bonds4

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

(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate (PubChem CID 14396665) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
PubChem CID14396665
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
SMILESCC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)CC(C)=CCC12C
InChIInChI=1S/C24H32O6/c1-14(2)24(28)13-20(29-16(4)25)23(5)11-10-15(3)12-19(21(23)24)30-22(27)17-6-8-18(26)9-7-17/h6-10,14,19-21,26,28H,11-13H2,1-5H3
InChIKeyCHQMIQBQLGDCJJ-UHFFFAOYSA-N
XLogP4.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-8-benzoyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 11541108
[(3R,3aR,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 7020449
[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 163195321
(3-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 4-methoxybenzoate
CID 163037606
[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate
CID 15385947
[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate
CID 14681668
(3-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 4-hydroxy-3-methoxybenzoate
CID 162970171
[(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
[(1R,3aR,5S,6S,8S,8aS)-1,6,8-trihydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulen-5-yl] 4-hydroxybenzoate
CID 14830737
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
CID 162888285
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-aminobenzoate
CID 25154876
[(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate
CID 162927292

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate?
The IUPAC name of (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate (CID 14396665) is (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate.
What is the SMILES notation for (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate?
The canonical SMILES for (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate is CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)CC(C)=CCC12C.
What is the InChIKey of (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate?
The InChIKey is CHQMIQBQLGDCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c1-14(2)24(28)13-20(29-16(4)25)23(5)11-10-15(3)12-19(21(23)24)30-22(27)17-6-8-18(26)9-7-17/h6-10,14,19-21,26,28H,11-13H2,1-5H3.
What are the key properties of (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate?
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate has a molecular weight of 416.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate is sourced from PubChem (CID 14396665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).