benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate

C25H30O13 — CID 102163949

IUPACbenzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate
SMILESO=C(OCc1ccccc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIInChI=1S/C25H30O13/c26-9-16-18(29)19(30)20(38-24-21(31)25(33,11-27)12-35-24)23(37-16)36-15-8-4-7-14(28)17(15)22(32)34-10-13-5-2-1-3-6-13/h1-8,16,18-21,23-24,26-31,33H,9-12H2/t16-,18-,19+,20-,21+,23-,24+,25-/m1/s1
InChIKeyGFGZGKHWTURBBM-JQIYKNGOSA-N
MW538.50 g/mol
LogP-1.61
Rot. Bonds9

About benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate

benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate (PubChem CID 102163949) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate.

Molecular Properties

Compound Namebenzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate
PubChem CID102163949
Molecular FormulaC25H30O13
Molecular Weight538.50 g/mol
Exact Mass538.17
IUPAC Namebenzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate
SMILESO=C(OCc1ccccc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIInChI=1S/C25H30O13/c26-9-16-18(29)19(30)20(38-24-21(31)25(33,11-27)12-35-24)23(37-16)36-15-8-4-7-14(28)17(15)22(32)34-10-13-5-2-1-3-6-13/h1-8,16,18-21,23-24,26-31,33H,9-12H2/t16-,18-,19+,20-,21+,23-,24+,25-/m1/s1
InChIKeyGFGZGKHWTURBBM-JQIYKNGOSA-N
XLogP-1.61
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate?
The IUPAC name of benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate (CID 102163949) is benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate.
What is the SMILES notation for benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate?
The canonical SMILES for benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate is O=C(OCc1ccccc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O.
What is the InChIKey of benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate?
The InChIKey is GFGZGKHWTURBBM-JQIYKNGOSA-N. The full InChI is InChI=1S/C25H30O13/c26-9-16-18(29)19(30)20(38-24-21(31)25(33,11-27)12-35-24)23(37-16)36-15-8-4-7-14(28)17(15)22(32)34-10-13-5-2-1-3-6-13/h1-8,16,18-21,23-24,26-31,33H,9-12H2/t16-,18-,19+,20-,21+,23-,24+,25-/m1/s1.
What are the key properties of benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate?
benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate has a molecular weight of 538.50 g/mol, XLogP of -1.61, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate is sourced from PubChem (CID 102163949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).