(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one

C11H20O3 — CID 58446547

IUPAC(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
SMILESCC(C)(C)[C@@H]1OC(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C11H20O3/c1-10(2,3)7-8(11(4,5)6)14-9(12)13-7/h7-8H,1-6H3/t7-,8+
InChIKeyBFWGKBFIXSPCQH-OCAPTIKFSA-N
MW200.28 g/mol
LogP2.98
Rot. Bonds

About (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one

(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one (PubChem CID 58446547) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
PubChem CID58446547
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
SMILESCC(C)(C)[C@@H]1OC(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C11H20O3/c1-10(2,3)7-8(11(4,5)6)14-9(12)13-7/h7-8H,1-6H3/t7-,8+
InChIKeyBFWGKBFIXSPCQH-OCAPTIKFSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one?
The IUPAC name of (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one (CID 58446547) is (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one is CC(C)(C)[C@@H]1OC(=O)O[C@@H]1C(C)(C)C.
What is the InChIKey of (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one?
The InChIKey is BFWGKBFIXSPCQH-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H20O3/c1-10(2,3)7-8(11(4,5)6)14-9(12)13-7/h7-8H,1-6H3/t7-,8+.
What are the key properties of (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one?
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one is sourced from PubChem (CID 58446547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).