(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one
CID 59907763
4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one
CID 130249068
4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one
CID 57127731
4,5,6-tritert-butyl-3-propan-2-yloxan-2-one
CID 130271508
(4R,5S)-4,5-di(propan-2-yl)-1,3-oxazolidin-2-one
CID 59706737
(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
CID 13024582
(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one
CID 59787451
4-tert-butyl-3-methyloxetan-2-one
CID 13024580
(1S,3aS,6aR)-1-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 101352885
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 123668727

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).