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

C27H36O8 — CID 54597864

IUPAC[(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-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)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C27H36O8/c1-15(2)27(31)14-23(34-18(5)29)26(6)22(33-17(4)28)13-16(3)12-21(24(26)27)35-25(30)19-8-10-20(32-7)11-9-19/h8-11,13,15,21-24,31H,12,14H2,1-7H3/t21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyWAKHBUXWLXNILQ-ROTFXOLVSA-N
MW488.58 g/mol
LogP3.85
Rot. Bonds6

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

[(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate (PubChem CID 54597864) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate
PubChem CID54597864
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name[(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-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)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C27H36O8/c1-15(2)27(31)14-23(34-18(5)29)26(6)22(33-17(4)28)13-16(3)12-21(24(26)27)35-25(30)19-8-10-20(32-7)11-9-19/h8-11,13,15,21-24,31H,12,14H2,1-7H3/t21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyWAKHBUXWLXNILQ-ROTFXOLVSA-N
XLogP3.85
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
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)-1,8-diacetyloxy-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 [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The IUPAC name of [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate (CID 54597864) is [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-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 [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-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)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1.
What is the InChIKey of [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
The InChIKey is WAKHBUXWLXNILQ-ROTFXOLVSA-N. The full InChI is InChI=1S/C27H36O8/c1-15(2)27(31)14-23(34-18(5)29)26(6)22(33-17(4)28)13-16(3)12-21(24(26)27)35-25(30)19-8-10-20(32-7)11-9-19/h8-11,13,15,21-24,31H,12,14H2,1-7H3/t21-,22-,23-,24+,26-,27+/m0/s1.
What are the key properties of [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate?
[(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-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 488.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-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 54597864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).