[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

C14H22O5 — CID 101419791

IUPAC[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1OC(COC(=O)C(C)(C)C)=CC(=O)[C@@H]1O
InChIInChI=1S/C14H22O5/c1-8(2)12-11(16)10(15)6-9(19-12)7-18-13(17)14(3,4)5/h6,8,11-12,16H,7H2,1-5H3/t11-,12-/m0/s1
InChIKeyFHDJEZAFOJUTRN-RYUDHWBXSA-N
MW270.32 g/mol
LogP1.44
Rot. Bonds3

About [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101419791) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID101419791
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1OC(COC(=O)C(C)(C)C)=CC(=O)[C@@H]1O
InChIInChI=1S/C14H22O5/c1-8(2)12-11(16)10(15)6-9(19-12)7-18-13(17)14(3,4)5/h6,8,11-12,16H,7H2,1-5H3/t11-,12-/m0/s1
InChIKeyFHDJEZAFOJUTRN-RYUDHWBXSA-N
XLogP1.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11983864
[(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419792
[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685490
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685492
(3E,7E,9S,10R,11S,12Z,14S)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2R)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 57692738
(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 58811398
(3E,7E,9S,10R,11S,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2R)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 71013416
(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 90429021
(9S,10R,11S,14S)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2R)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 90702842
(9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 90788575
(9S,10S,11R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 123181244
(4E,5E,8S,9S,11Z,13R,14S)-4-[(2E)-2-ethoxy-4-hydroxypenta-2,4-dienylidene]-8,9-dihydroxy-13,14-dimethyl-1-oxacyclotetradeca-5,11-diene-2,10-dione
CID 126636601

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (CID 101419791) is [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is CC(C)[C@@H]1OC(COC(=O)C(C)(C)C)=CC(=O)[C@@H]1O.
What is the InChIKey of [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FHDJEZAFOJUTRN-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(2)12-11(16)10(15)6-9(19-12)7-18-13(17)14(3,4)5/h6,8,11-12,16H,7H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 270.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101419791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).