[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate

C22H32O6 — CID 16721065

IUPAC[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(O)CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C22H32O6/c1-8-12(2)20(25)27-19-9-13(3)22(26)11-18(24)14(4)16(22)10-17(19)21(6,7)28-15(5)23/h8,13,17,19,26H,9-11H2,1-7H3/b12-8-/t13-,17-,19+,22-/m0/s1
InChIKeyYSHITMOTGBUVPS-CKPVPAQKSA-N
MW392.49 g/mol
LogP3.27
Rot. Bonds4

About [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate

[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate (PubChem CID 16721065) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID16721065
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(O)CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C22H32O6/c1-8-12(2)20(25)27-19-9-13(3)22(26)11-18(24)14(4)16(22)10-17(19)21(6,7)28-15(5)23/h8,13,17,19,26H,9-11H2,1-7H3/b12-8-/t13-,17-,19+,22-/m0/s1
InChIKeyYSHITMOTGBUVPS-CKPVPAQKSA-N
XLogP3.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate (CID 16721065) is [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(O)CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O.
What is the InChIKey of [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is YSHITMOTGBUVPS-CKPVPAQKSA-N. The full InChI is InChI=1S/C22H32O6/c1-8-12(2)20(25)27-19-9-13(3)22(26)11-18(24)14(4)16(22)10-17(19)21(6,7)28-15(5)23/h8,13,17,19,26H,9-11H2,1-7H3/b12-8-/t13-,17-,19+,22-/m0/s1.
What are the key properties of [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 392.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 16721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).