[(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate

C11H16O3 — CID 11074321

IUPAC[(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C2CCCO[C@H]2CC1
InChIInChI=1S/C11H16O3/c1-8(12)14-10-4-5-11-9(7-10)3-2-6-13-11/h7,10-11H,2-6H2,1H3/t10-,11+/m1/s1
InChIKeyHDNBBDANROWPJK-MNOVXSKESA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds1

About [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate

[(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate (PubChem CID 11074321) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate.

Molecular Properties

Compound Name[(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate
PubChem CID11074321
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C2CCCO[C@H]2CC1
InChIInChI=1S/C11H16O3/c1-8(12)14-10-4-5-11-9(7-10)3-2-6-13-11/h7,10-11H,2-6H2,1H3/t10-,11+/m1/s1
InChIKeyHDNBBDANROWPJK-MNOVXSKESA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate?
The IUPAC name of [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate (CID 11074321) is [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate.
What is the SMILES notation for [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate?
The canonical SMILES for [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate is CC(=O)O[C@H]1C=C2CCCO[C@H]2CC1.
What is the InChIKey of [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate?
The InChIKey is HDNBBDANROWPJK-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)14-10-4-5-11-9(7-10)3-2-6-13-11/h7,10-11H,2-6H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate?
[(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aS)-3,4,6,7,8,8a-hexahydro-2H-chromen-6-yl] acetate is sourced from PubChem (CID 11074321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).