1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone

C8H14O3 — CID 13351500

IUPAC1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C8H14O3/c1-5(9)7-6(2)10-8(3,4)11-7/h6-7H,1-4H3/t6-,7+/m0/s1
InChIKeyDECGIDYVUDWJEE-NKWVEPMBSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds1

About 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 13351500) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID13351500
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C8H14O3/c1-5(9)7-6(2)10-8(3,4)11-7/h6-7H,1-4H3/t6-,7+/m0/s1
InChIKeyDECGIDYVUDWJEE-NKWVEPMBSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone (CID 13351500) is 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone is CC(=O)[C@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is DECGIDYVUDWJEE-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(9)7-6(2)10-8(3,4)11-7/h6-7H,1-4H3/t6-,7+/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone?
1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 158.20 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 13351500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).