(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate

C13H22O3 — CID 13492071

IUPAC(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate
SMILESCC(=O)OC1CC2CCCCC2OC1(C)C
InChIInChI=1S/C13H22O3/c1-9(14)15-12-8-10-6-4-5-7-11(10)16-13(12,2)3/h10-12H,4-8H2,1-3H3
InChIKeyGGSYKROSVHOMST-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds1

About (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate

(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate (PubChem CID 13492071) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate
PubChem CID13492071
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate
SMILESCC(=O)OC1CC2CCCCC2OC1(C)C
InChIInChI=1S/C13H22O3/c1-9(14)15-12-8-10-6-4-5-7-11(10)16-13(12,2)3/h10-12H,4-8H2,1-3H3
InChIKeyGGSYKROSVHOMST-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate?
The IUPAC name of (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate (CID 13492071) is (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate.
What is the SMILES notation for (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate?
The canonical SMILES for (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate is CC(=O)OC1CC2CCCCC2OC1(C)C.
What is the InChIKey of (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate?
The InChIKey is GGSYKROSVHOMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)15-12-8-10-6-4-5-7-11(10)16-13(12,2)3/h10-12H,4-8H2,1-3H3.
What are the key properties of (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate?
(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate has a molecular weight of 226.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate is sourced from PubChem (CID 13492071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).