2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate

C17H28O2 — CID 91748904

IUPAC2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CCC(C)=C2CC[C@H](C)C2C1
InChIInChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h12,14,16H,6-10H2,1-5H3/t12-,14+,16?/m0/s1
InChIKeyJBVWTNIISBARDE-XNVGXSDDSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds2

About 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate

2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate (PubChem CID 91748904) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate
PubChem CID91748904
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CCC(C)=C2CC[C@H](C)C2C1
InChIInChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h12,14,16H,6-10H2,1-5H3/t12-,14+,16?/m0/s1
InChIKeyJBVWTNIISBARDE-XNVGXSDDSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate?
The IUPAC name of 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate (CID 91748904) is 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CCC(C)=C2CC[C@H](C)C2C1.
What is the InChIKey of 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate?
The InChIKey is JBVWTNIISBARDE-XNVGXSDDSA-N. The full InChI is InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h12,14,16H,6-10H2,1-5H3/t12-,14+,16?/m0/s1.
What are the key properties of 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate?
2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate is sourced from PubChem (CID 91748904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).