tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate

C12H22O4 — CID 134861767

IUPACtert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
SMILESC[C@@H]1CCOC(C)(O)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-8-6-7-15-12(5,14)9(8)10(13)16-11(2,3)4/h8-9,14H,6-7H2,1-5H3/t8-,9+,12?/m1/s1
InChIKeyUPRVEXLNXNUZEH-RLBMWQAVSA-N
MW230.30 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate

tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate (PubChem CID 134861767) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
PubChem CID134861767
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nametert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
SMILESC[C@@H]1CCOC(C)(O)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-8-6-7-15-12(5,14)9(8)10(13)16-11(2,3)4/h8-9,14H,6-7H2,1-5H3/t8-,9+,12?/m1/s1
InChIKeyUPRVEXLNXNUZEH-RLBMWQAVSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4-hydroxy-2,2-dimethyltetrahydro-2H-pyran-4-yl)acetate
CID 2861832
[5,5-Difluoro-4,6-dihydroxy-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylbutanoate
CID 57676360
(2,2-Dimethyltetrahydro-4-pyranyl)-b-oxopropionic acid
CID 129790960
3,5-Ethylidenedioxy-2,3-dimethylhexanoic acid
CID 129810106
(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
CID 131067436
methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
CID 134862961
methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate
CID 134981392
(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid
CID 162397394
Ethyl 2-fluoro-2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate
CID 79366095
Ethyl 2-fluoro-2-(4-hydroxy-2-methyloxan-4-yl)acetate
CID 79366185
Ethyl 5-hydroxy-2-(2-methyl-1,3-dioxan-2-yl)pentanoate
CID 14915898
Ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate
CID 14915899

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate (CID 134861767) is tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate is C[C@@H]1CCOC(C)(O)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
The InChIKey is UPRVEXLNXNUZEH-RLBMWQAVSA-N. The full InChI is InChI=1S/C12H22O4/c1-8-6-7-15-12(5,14)9(8)10(13)16-11(2,3)4/h8-9,14H,6-7H2,1-5H3/t8-,9+,12?/m1/s1.
What are the key properties of tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate is sourced from PubChem (CID 134861767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).