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

C17H26O3 — CID 11242918

IUPAC2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C17H26O3/c1-10-6-7-13(17(4,5)20-12(3)18)8-15-11(2)16(19)9-14(10)15/h10,13-14H,6-9H2,1-5H3/t10-,13+,14+/m0/s1
InChIKeyXSCWYZSJUHXLPX-ZLKJLUDKSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds2

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

2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate (PubChem CID 11242918) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate
PubChem CID11242918
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C17H26O3/c1-10-6-7-13(17(4,5)20-12(3)18)8-15-11(2)16(19)9-14(10)15/h10,13-14H,6-9H2,1-5H3/t10-,13+,14+/m0/s1
InChIKeyXSCWYZSJUHXLPX-ZLKJLUDKSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate?
The IUPAC name of 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate (CID 11242918) is 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate?
The InChIKey is XSCWYZSJUHXLPX-ZLKJLUDKSA-N. The full InChI is InChI=1S/C17H26O3/c1-10-6-7-13(17(4,5)20-12(3)18)8-15-11(2)16(19)9-14(10)15/h10,13-14H,6-9H2,1-5H3/t10-,13+,14+/m0/s1.
What are the key properties of 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate?
2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate is sourced from PubChem (CID 11242918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).