1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone

C13H22O6 — CID 142879766

IUPAC1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone
SMILESCC(=O)C12O[C@@H](C)C(OC(C)(C)O)C1OC(C)(C)O2
InChIInChI=1S/C13H22O6/c1-7-9(17-11(3,4)15)10-13(16-7,8(2)14)19-12(5,6)18-10/h7,9-10,15H,1-6H3/t7-,9?,10?,13?/m0/s1
InChIKeyJNPVZYMJPAABQQ-RKSPIEMZSA-N
MW274.31 g/mol
LogP0.96
Rot. Bonds3

About 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone

1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone (PubChem CID 142879766) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone
PubChem CID142879766
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone
SMILESCC(=O)C12O[C@@H](C)C(OC(C)(C)O)C1OC(C)(C)O2
InChIInChI=1S/C13H22O6/c1-7-9(17-11(3,4)15)10-13(16-7,8(2)14)19-12(5,6)18-10/h7,9-10,15H,1-6H3/t7-,9?,10?,13?/m0/s1
InChIKeyJNPVZYMJPAABQQ-RKSPIEMZSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone?
The IUPAC name of 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone (CID 142879766) is 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone.
What is the SMILES notation for 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone?
The canonical SMILES for 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone is CC(=O)C12O[C@@H](C)C(OC(C)(C)O)C1OC(C)(C)O2.
What is the InChIKey of 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone?
The InChIKey is JNPVZYMJPAABQQ-RKSPIEMZSA-N. The full InChI is InChI=1S/C13H22O6/c1-7-9(17-11(3,4)15)10-13(16-7,8(2)14)19-12(5,6)18-10/h7,9-10,15H,1-6H3/t7-,9?,10?,13?/m0/s1.
What are the key properties of 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone?
1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone has a molecular weight of 274.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-6-(2-hydroxypropan-2-yloxy)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]ethanone is sourced from PubChem (CID 142879766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).