[(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate

C17H26O2 — CID 162907908

IUPAC[(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate
SMILESC=C1CCC(C(C)C)=C[C@@H]2[C@@H]1CC[C@@]2(C)OC(C)=O
InChIInChI=1S/C17H26O2/c1-11(2)14-7-6-12(3)15-8-9-17(5,16(15)10-14)19-13(4)18/h10-11,15-16H,3,6-9H2,1-2,4-5H3/t15-,16-,17-/m1/s1
InChIKeyWMAYTRVAHXSOSQ-BRWVUGGUSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds2

About [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate

[(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate (PubChem CID 162907908) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate
PubChem CID162907908
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate
SMILESC=C1CCC(C(C)C)=C[C@@H]2[C@@H]1CC[C@@]2(C)OC(C)=O
InChIInChI=1S/C17H26O2/c1-11(2)14-7-6-12(3)15-8-9-17(5,16(15)10-14)19-13(4)18/h10-11,15-16H,3,6-9H2,1-2,4-5H3/t15-,16-,17-/m1/s1
InChIKeyWMAYTRVAHXSOSQ-BRWVUGGUSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
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 [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
The IUPAC name of [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate (CID 162907908) is [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate.
What is the SMILES notation for [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
The canonical SMILES for [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate is C=C1CCC(C(C)C)=C[C@@H]2[C@@H]1CC[C@@]2(C)OC(C)=O.
What is the InChIKey of [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
The InChIKey is WMAYTRVAHXSOSQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(2)14-7-6-12(3)15-8-9-17(5,16(15)10-14)19-13(4)18/h10-11,15-16H,3,6-9H2,1-2,4-5H3/t15-,16-,17-/m1/s1.
What are the key properties of [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
[(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate is sourced from PubChem (CID 162907908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).