benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C13H16O7 — CID 97302335

IUPACbenzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1
InChIKeyMYEUFSLWFIOAGY-SVNGYHJRSA-N
MW284.26 g/mol
LogP-1.47
Rot. Bonds3

About benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 97302335) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID97302335
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namebenzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1
InChIKeyMYEUFSLWFIOAGY-SVNGYHJRSA-N
XLogP-1.47
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 97302335) is benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is O=C(OCc1ccccc1)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is MYEUFSLWFIOAGY-SVNGYHJRSA-N. The full InChI is InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1.
What are the key properties of benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 284.26 g/mol, XLogP of -1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 97302335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).