2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate

C13H22O6 — CID 538702

IUPAC2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate
SMILESCC(=O)OCCC1OCC(C)(O)C2OC(C)(C)OC12
InChIInChI=1S/C13H22O6/c1-8(14)16-6-5-9-10-11(13(4,15)7-17-9)19-12(2,3)18-10/h9-11,15H,5-7H2,1-4H3
InChIKeyRMAMMZWJJHQNPC-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.61
Rot. Bonds3

About 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate

2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate (PubChem CID 538702) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate.

Molecular Properties

Compound Name2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate
PubChem CID538702
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate
SMILESCC(=O)OCCC1OCC(C)(O)C2OC(C)(C)OC12
InChIInChI=1S/C13H22O6/c1-8(14)16-6-5-9-10-11(13(4,15)7-17-9)19-12(2,3)18-10/h9-11,15H,5-7H2,1-4H3
InChIKeyRMAMMZWJJHQNPC-UHFFFAOYSA-N
XLogP0.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate?
The IUPAC name of 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate (CID 538702) is 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate.
What is the SMILES notation for 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate?
The canonical SMILES for 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate is CC(=O)OCCC1OCC(C)(O)C2OC(C)(C)OC12.
What is the InChIKey of 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate?
The InChIKey is RMAMMZWJJHQNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-8(14)16-6-5-9-10-11(13(4,15)7-17-9)19-12(2,3)18-10/h9-11,15H,5-7H2,1-4H3.
What are the key properties of 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate?
2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate has a molecular weight of 274.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl acetate is sourced from PubChem (CID 538702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).