[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate

C27H36O5 — CID 163191045

IUPAC[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C27H36O5/c1-7-19(5)24(28)32-22-16-18(4)15-21(31-25(29)20-11-9-8-10-12-20)23-26(22,6)13-14-27(23,30)17(2)3/h7-12,16-17,21-23,30H,13-15H2,1-6H3/b19-7-/t21-,22+,23+,26+,27+/m0/s1
InChIKeyIOZNPOAQGRGQHI-XTXQZMPJSA-N
MW440.58 g/mol
LogP5.24
Rot. Bonds5

About [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate

[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate (PubChem CID 163191045) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate
PubChem CID163191045
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C27H36O5/c1-7-19(5)24(28)32-22-16-18(4)15-21(31-25(29)20-11-9-8-10-12-20)23-26(22,6)13-14-27(23,30)17(2)3/h7-12,16-17,21-23,30H,13-15H2,1-6H3/b19-7-/t21-,22+,23+,26+,27+/m0/s1
InChIKeyIOZNPOAQGRGQHI-XTXQZMPJSA-N
XLogP5.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
The IUPAC name of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate (CID 163191045) is [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate.
What is the SMILES notation for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
The canonical SMILES for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate is C/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C.
What is the InChIKey of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
The InChIKey is IOZNPOAQGRGQHI-XTXQZMPJSA-N. The full InChI is InChI=1S/C27H36O5/c1-7-19(5)24(28)32-22-16-18(4)15-21(31-25(29)20-11-9-8-10-12-20)23-26(22,6)13-14-27(23,30)17(2)3/h7-12,16-17,21-23,30H,13-15H2,1-6H3/b19-7-/t21-,22+,23+,26+,27+/m0/s1.
What are the key properties of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate?
[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate has a molecular weight of 440.58 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] benzoate is sourced from PubChem (CID 163191045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).