[(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate

C21H34O4 — CID 11727833

IUPAC[(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](OC3CCCCO3)C[C@H](C(C)C)[C@@]2(C)CCC1
InChIInChI=1S/C21H34O4/c1-14(2)17-13-19(25-20-9-5-6-11-23-20)18-12-16(24-15(3)22)8-7-10-21(17,18)4/h12,14,16-17,19-20H,5-11,13H2,1-4H3/t16-,17-,19+,20?,21-/m1/s1
InChIKeyXMLOQUYHGPAVEC-YMXJLETBSA-N
MW350.50 g/mol
LogP4.62
Rot. Bonds4

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

[(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate (PubChem CID 11727833) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate
PubChem CID11727833
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name[(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](OC3CCCCO3)C[C@H](C(C)C)[C@@]2(C)CCC1
InChIInChI=1S/C21H34O4/c1-14(2)17-13-19(25-20-9-5-6-11-23-20)18-12-16(24-15(3)22)8-7-10-21(17,18)4/h12,14,16-17,19-20H,5-11,13H2,1-4H3/t16-,17-,19+,20?,21-/m1/s1
InChIKeyXMLOQUYHGPAVEC-YMXJLETBSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate?
The IUPAC name of [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate (CID 11727833) is [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate?
The canonical SMILES for [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate is CC(=O)O[C@H]1C=C2[C@@H](OC3CCCCO3)C[C@H](C(C)C)[C@@]2(C)CCC1.
What is the InChIKey of [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate?
The InChIKey is XMLOQUYHGPAVEC-YMXJLETBSA-N. The full InChI is InChI=1S/C21H34O4/c1-14(2)17-13-19(25-20-9-5-6-11-23-20)18-12-16(24-15(3)22)8-7-10-21(17,18)4/h12,14,16-17,19-20H,5-11,13H2,1-4H3/t16-,17-,19+,20?,21-/m1/s1.
What are the key properties of [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate?
[(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate has a molecular weight of 350.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate is sourced from PubChem (CID 11727833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).