tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate

C18H34O5 — CID 134971134

IUPACtert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate
SMILESCCCC[C@@]1(O)C(C)OC(C)(C)O[C@]1(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O5/c1-9-10-11-18(20)13(2)21-16(6,7)23-17(18,8)12-14(19)22-15(3,4)5/h13,20H,9-12H2,1-8H3/t13?,17-,18-/m1/s1
InChIKeyWSMASTSUFMNTTI-NGKGQXKNSA-N
MW330.47 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate (PubChem CID 134971134) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate
PubChem CID134971134
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Nametert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate
SMILESCCCC[C@@]1(O)C(C)OC(C)(C)O[C@]1(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O5/c1-9-10-11-18(20)13(2)21-16(6,7)23-17(18,8)12-14(19)22-15(3,4)5/h13,20H,9-12H2,1-8H3/t13?,17-,18-/m1/s1
InChIKeyWSMASTSUFMNTTI-NGKGQXKNSA-N
XLogP3.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate (CID 134971134) is tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate is CCCC[C@@]1(O)C(C)OC(C)(C)O[C@]1(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is WSMASTSUFMNTTI-NGKGQXKNSA-N. The full InChI is InChI=1S/C18H34O5/c1-9-10-11-18(20)13(2)21-16(6,7)23-17(18,8)12-14(19)22-15(3,4)5/h13,20H,9-12H2,1-8H3/t13?,17-,18-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 330.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 134971134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).