[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate

C14H18O5 — CID 69240332

IUPAC[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
SMILESCO[C@H]1OC(C)C[C@@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C14H18O5/c1-9-8-11(15)12(14(17-2)18-9)19-13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3/t9?,11-,12-,14+/m1/s1
InChIKeyDXHFRTBNTIVRQC-MGMQAKNZSA-N
MW266.29 g/mol
LogP1.35
Rot. Bonds3

About [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate

[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate (PubChem CID 69240332) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
PubChem CID69240332
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
SMILESCO[C@H]1OC(C)C[C@@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C14H18O5/c1-9-8-11(15)12(14(17-2)18-9)19-13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3/t9?,11-,12-,14+/m1/s1
InChIKeyDXHFRTBNTIVRQC-MGMQAKNZSA-N
XLogP1.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate (CID 69240332) is [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate is CO[C@H]1OC(C)C[C@@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate?
The InChIKey is DXHFRTBNTIVRQC-MGMQAKNZSA-N. The full InChI is InChI=1S/C14H18O5/c1-9-8-11(15)12(14(17-2)18-9)19-13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3/t9?,11-,12-,14+/m1/s1.
What are the key properties of [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate?
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate has a molecular weight of 266.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 69240332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).