[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate

C20H30O5 — CID 25112606

IUPAC[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C20H30O5/c1-7-19(23)24-18-8-11(2)14-10-17(22)12(3)15(14)9-16(18)20(5,6)25-13(4)21/h11,14,16,18H,7-10H2,1-6H3/t11-,14+,16-,18+/m0/s1
InChIKeyFRKUVKGUKRMCGL-LSJNVOPQSA-N
MW350.46 g/mol
LogP3.60
Rot. Bonds4

About [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate

[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate (PubChem CID 25112606) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate.

Molecular Properties

Compound Name[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate
PubChem CID25112606
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C20H30O5/c1-7-19(23)24-18-8-11(2)14-10-17(22)12(3)15(14)9-16(18)20(5,6)25-13(4)21/h11,14,16,18H,7-10H2,1-6H3/t11-,14+,16-,18+/m0/s1
InChIKeyFRKUVKGUKRMCGL-LSJNVOPQSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate?
The IUPAC name of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate (CID 25112606) is [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate.
What is the SMILES notation for [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate?
The canonical SMILES for [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate is CCC(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O.
What is the InChIKey of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate?
The InChIKey is FRKUVKGUKRMCGL-LSJNVOPQSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-19(23)24-18-8-11(2)14-10-17(22)12(3)15(14)9-16(18)20(5,6)25-13(4)21/h11,14,16,18H,7-10H2,1-6H3/t11-,14+,16-,18+/m0/s1.
What are the key properties of [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate?
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate has a molecular weight of 350.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate is sourced from PubChem (CID 25112606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).