[(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

C31H36O8 — CID 11541108

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=C[C@H](OC(=O)c3ccccc3)[C@@]12C
InChIInChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1
InChIKeyHBBWIHLDILZQDU-PMWCCKDCSA-N
MW536.62 g/mol
LogP4.84
Rot. Bonds6

About [(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

[(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 (PubChem CID 11541108) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11541108
Molecular FormulaC31H36O8
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=C[C@H](OC(=O)c3ccccc3)[C@@]12C
InChIInChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1
InChIKeyHBBWIHLDILZQDU-PMWCCKDCSA-N
XLogP4.84
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 14396665
[(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
[(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,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
[(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
[(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
[(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
(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
[(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
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(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
[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate
CID 14527075

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=C[C@H](OC(=O)c3ccccc3)[C@@]12C.
What is the InChIKey of [(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?
The InChIKey is HBBWIHLDILZQDU-PMWCCKDCSA-N. The full InChI is InChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.62 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11541108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).