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

C10H18O3 — CID 135210558

IUPAC(4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one
SMILESCC(C)[C@@H]1OC(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C10H18O3/c1-6(2)7-8(10(3,4)5)13-9(11)12-7/h6-8H,1-5H3/t7-,8-/m0/s1
InChIKeyGIXFFJIPXVLLLW-YUMQZZPRSA-N
MW186.25 g/mol
LogP2.59
Rot. Bonds1

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

(4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one (PubChem CID 135210558) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one
PubChem CID135210558
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one
SMILESCC(C)[C@@H]1OC(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C10H18O3/c1-6(2)7-8(10(3,4)5)13-9(11)12-7/h6-8H,1-5H3/t7-,8-/m0/s1
InChIKeyGIXFFJIPXVLLLW-YUMQZZPRSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one?
The IUPAC name of (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one (CID 135210558) is (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one.
What is the SMILES notation for (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one?
The canonical SMILES for (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one is CC(C)[C@@H]1OC(=O)O[C@@H]1C(C)(C)C.
What is the InChIKey of (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one?
The InChIKey is GIXFFJIPXVLLLW-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)7-8(10(3,4)5)13-9(11)12-7/h6-8H,1-5H3/t7-,8-/m0/s1.
What are the key properties of (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one?
(4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one is sourced from PubChem (CID 135210558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).