(2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one

C10H18O3 — CID 11332890

IUPAC(2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
SMILESCC(C)[C@@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O3/c1-6(2)7-8(11)13-9(12-7)10(3,4)5/h6-7,9H,1-5H3/t7-,9-/m0/s1
InChIKeyDIUPQZZJBTXSAD-CBAPKCEASA-N
MW186.25 g/mol
LogP1.96
Rot. Bonds1

About (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one (PubChem CID 11332890) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
PubChem CID11332890
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
SMILESCC(C)[C@@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O3/c1-6(2)7-8(11)13-9(12-7)10(3,4)5/h6-7,9H,1-5H3/t7-,9-/m0/s1
InChIKeyDIUPQZZJBTXSAD-CBAPKCEASA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one (CID 11332890) is (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one is CC(C)[C@@H]1O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one?
The InChIKey is DIUPQZZJBTXSAD-CBAPKCEASA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)7-8(11)13-9(12-7)10(3,4)5/h6-7,9H,1-5H3/t7-,9-/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one has a molecular weight of 186.25 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one is sourced from PubChem (CID 11332890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).