[(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate

C14H20O6 — CID 143634339

IUPAC[(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate
SMILESCC(=O)O[C@@]12COC1=C[C@H](O)[C@@](C)(C(=O)[C@@H](C)O)C2C
InChIInChI=1S/C14H20O6/c1-7(15)12(18)13(4)8(2)14(20-9(3)16)6-19-11(14)5-10(13)17/h5,7-8,10,15,17H,6H2,1-4H3/t7-,8?,10+,13+,14-/m1/s1
InChIKeyQDRMXSFOGCTXHA-GDLACEFUSA-N
MW284.31 g/mol
LogP0.17
Rot. Bonds3

About [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate

[(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate (PubChem CID 143634339) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate
PubChem CID143634339
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate
SMILESCC(=O)O[C@@]12COC1=C[C@H](O)[C@@](C)(C(=O)[C@@H](C)O)C2C
InChIInChI=1S/C14H20O6/c1-7(15)12(18)13(4)8(2)14(20-9(3)16)6-19-11(14)5-10(13)17/h5,7-8,10,15,17H,6H2,1-4H3/t7-,8?,10+,13+,14-/m1/s1
InChIKeyQDRMXSFOGCTXHA-GDLACEFUSA-N
XLogP0.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate?
The IUPAC name of [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate (CID 143634339) is [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate.
What is the SMILES notation for [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate?
The canonical SMILES for [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate is CC(=O)O[C@@]12COC1=C[C@H](O)[C@@](C)(C(=O)[C@@H](C)O)C2C.
What is the InChIKey of [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate?
The InChIKey is QDRMXSFOGCTXHA-GDLACEFUSA-N. The full InChI is InChI=1S/C14H20O6/c1-7(15)12(18)13(4)8(2)14(20-9(3)16)6-19-11(14)5-10(13)17/h5,7-8,10,15,17H,6H2,1-4H3/t7-,8?,10+,13+,14-/m1/s1.
What are the key properties of [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate?
[(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate has a molecular weight of 284.31 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-4-hydroxy-3-[(2R)-2-hydroxypropanoyl]-2,3-dimethyl-7-oxabicyclo[4.2.0]oct-5-en-1-yl] acetate is sourced from PubChem (CID 143634339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).