1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate

C29H36O15 — CID 101192899

IUPAC1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate
SMILESO=C(OC(CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H36O15/c30-10-18-21(33)25(23(35)28(38)43-18)40-12-17(13-41-26-22(34)19(11-31)44-29(39)24(26)36)42-27(37)16-8-6-15(7-9-16)20(32)14-4-2-1-3-5-14/h1-9,17-19,21-26,28-31,33-36,38-39H,10-13H2/t17?,18-,19-,21-,22-,23-,24-,25+,26+,28?,29?/m1/s1
InChIKeyLUBHIBWJRDSNFL-OFKKPICASA-N
MW624.59 g/mol
LogP-2.92
Rot. Bonds12

About 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate

1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate (PubChem CID 101192899) has the molecular formula C29H36O15 and a molecular weight of 624.59 g/mol. Its IUPAC name is 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate.

Molecular Properties

Compound Name1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate
PubChem CID101192899
Molecular FormulaC29H36O15
Molecular Weight624.59 g/mol
Exact Mass624.21
IUPAC Name1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate
SMILESO=C(OC(CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H36O15/c30-10-18-21(33)25(23(35)28(38)43-18)40-12-17(13-41-26-22(34)19(11-31)44-29(39)24(26)36)42-27(37)16-8-6-15(7-9-16)20(32)14-4-2-1-3-5-14/h1-9,17-19,21-26,28-31,33-36,38-39H,10-13H2/t17?,18-,19-,21-,22-,23-,24-,25+,26+,28?,29?/m1/s1
InChIKeyLUBHIBWJRDSNFL-OFKKPICASA-N
XLogP-2.92
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 5-2.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate?
The IUPAC name of 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate (CID 101192899) is 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate.
What is the SMILES notation for 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate?
The canonical SMILES for 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate is O=C(OC(CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate?
The InChIKey is LUBHIBWJRDSNFL-OFKKPICASA-N. The full InChI is InChI=1S/C29H36O15/c30-10-18-21(33)25(23(35)28(38)43-18)40-12-17(13-41-26-22(34)19(11-31)44-29(39)24(26)36)42-27(37)16-8-6-15(7-9-16)20(32)14-4-2-1-3-5-14/h1-9,17-19,21-26,28-31,33-36,38-39H,10-13H2/t17?,18-,19-,21-,22-,23-,24-,25+,26+,28?,29?/m1/s1.
What are the key properties of 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate?
1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate has a molecular weight of 624.59 g/mol, XLogP of -2.92, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate is sourced from PubChem (CID 101192899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).