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

C17H30O5 — CID 101385055

IUPACtert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate
SMILESC=CC[C@@]1(O)[C@H](C)OC(C)(C)O[C@]1(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O5/c1-9-10-17(19)12(2)20-15(6,7)22-16(17,8)11-13(18)21-14(3,4)5/h9,12,19H,1,10-11H2,2-8H3/t12-,16+,17+/m0/s1
InChIKeyLDKKUYMYXIBCIL-JCURWCKSSA-N
MW314.42 g/mol
LogP2.96
Rot. Bonds4

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

tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate (PubChem CID 101385055) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate
PubChem CID101385055
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nametert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate
SMILESC=CC[C@@]1(O)[C@H](C)OC(C)(C)O[C@]1(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O5/c1-9-10-17(19)12(2)20-15(6,7)22-16(17,8)11-13(18)21-14(3,4)5/h9,12,19H,1,10-11H2,2-8H3/t12-,16+,17+/m0/s1
InChIKeyLDKKUYMYXIBCIL-JCURWCKSSA-N
XLogP2.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate (CID 101385055) is tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate is C=CC[C@@]1(O)[C@H](C)OC(C)(C)O[C@]1(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate?
The InChIKey is LDKKUYMYXIBCIL-JCURWCKSSA-N. The full InChI is InChI=1S/C17H30O5/c1-9-10-17(19)12(2)20-15(6,7)22-16(17,8)11-13(18)21-14(3,4)5/h9,12,19H,1,10-11H2,2-8H3/t12-,16+,17+/m0/s1.
What are the key properties of tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate has a molecular weight of 314.42 g/mol, XLogP of 2.96, 4 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,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 101385055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).