tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate

C18H26O6 — CID 102169053

IUPACtert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC[C@H]2OC(C)(C)O[C@@H]2CO)cc1
InChIInChI=1S/C18H26O6/c1-17(2,3)24-16(20)12-6-8-13(9-7-12)21-11-15-14(10-19)22-18(4,5)23-15/h6-9,14-15,19H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyCAMOALJZERYTLN-HUUCEWRRSA-N
MW338.40 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate

tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate (PubChem CID 102169053) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate
PubChem CID102169053
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC[C@H]2OC(C)(C)O[C@@H]2CO)cc1
InChIInChI=1S/C18H26O6/c1-17(2,3)24-16(20)12-6-8-13(9-7-12)21-11-15-14(10-19)22-18(4,5)23-15/h6-9,14-15,19H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyCAMOALJZERYTLN-HUUCEWRRSA-N
XLogP2.53
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate?
The IUPAC name of tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate (CID 102169053) is tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate?
The canonical SMILES for tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate is CC(C)(C)OC(=O)c1ccc(OC[C@H]2OC(C)(C)O[C@@H]2CO)cc1.
What is the InChIKey of tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate?
The InChIKey is CAMOALJZERYTLN-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26O6/c1-17(2,3)24-16(20)12-6-8-13(9-7-12)21-11-15-14(10-19)22-18(4,5)23-15/h6-9,14-15,19H,10-11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate?
tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate has a molecular weight of 338.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate is sourced from PubChem (CID 102169053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).