tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate

C16H28O5 — CID 138976824

IUPACtert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1CO
InChIInChI=1S/C16H28O5/c1-14(2,3)21-13(18)7-9-15(4)11(19-15)6-8-16(5)12(10-17)20-16/h11-12,17H,6-10H2,1-5H3/t11-,12-,15-,16-/m1/s1
InChIKeyJYARCQQGIZQOOK-CZPYZCIJSA-N
MW300.39 g/mol
LogP2.20
Rot. Bonds7

About tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate

tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate (PubChem CID 138976824) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate
PubChem CID138976824
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Nametert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1CO
InChIInChI=1S/C16H28O5/c1-14(2,3)21-13(18)7-9-15(4)11(19-15)6-8-16(5)12(10-17)20-16/h11-12,17H,6-10H2,1-5H3/t11-,12-,15-,16-/m1/s1
InChIKeyJYARCQQGIZQOOK-CZPYZCIJSA-N
XLogP2.20
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 91895394
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Scleroketide B
CID 170990578

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate (CID 138976824) is tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1CO.
What is the InChIKey of tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate?
The InChIKey is JYARCQQGIZQOOK-CZPYZCIJSA-N. The full InChI is InChI=1S/C16H28O5/c1-14(2,3)21-13(18)7-9-15(4)11(19-15)6-8-16(5)12(10-17)20-16/h11-12,17H,6-10H2,1-5H3/t11-,12-,15-,16-/m1/s1.
What are the key properties of tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate?
tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate has a molecular weight of 300.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]propanoate is sourced from PubChem (CID 138976824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).