(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one

C34H36O6 — CID 54113021

IUPAC(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one
SMILESO=C(Cc1ccccc1)[C@](Cc1ccccc1)(OCc1ccccc1)[C@](O)(Cc1ccccc1)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C34H36O6/c35-24-30(36)32(38)33(39,22-27-15-7-2-8-16-27)34(23-28-17-9-3-10-18-28,40-25-29-19-11-4-12-20-29)31(37)21-26-13-5-1-6-14-26/h1-20,30,32,35-36,38-39H,21-25H2/t30-,32+,33+,34+/m1/s1
InChIKeyNIKBLOURVIBMQW-ZQTBNDFDSA-N
MW540.66 g/mol
LogP3.68
Rot. Bonds14

About (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one

(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one (PubChem CID 54113021) has the molecular formula C34H36O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one
PubChem CID54113021
Molecular FormulaC34H36O6
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one
SMILESO=C(Cc1ccccc1)[C@](Cc1ccccc1)(OCc1ccccc1)[C@](O)(Cc1ccccc1)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C34H36O6/c35-24-30(36)32(38)33(39,22-27-15-7-2-8-16-27)34(23-28-17-9-3-10-18-28,40-25-29-19-11-4-12-20-29)31(37)21-26-13-5-1-6-14-26/h1-20,30,32,35-36,38-39H,21-25H2/t30-,32+,33+,34+/m1/s1
InChIKeyNIKBLOURVIBMQW-ZQTBNDFDSA-N
XLogP3.68
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one?
The IUPAC name of (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one (CID 54113021) is (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one?
The canonical SMILES for (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one is O=C(Cc1ccccc1)[C@](Cc1ccccc1)(OCc1ccccc1)[C@](O)(Cc1ccccc1)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one?
The InChIKey is NIKBLOURVIBMQW-ZQTBNDFDSA-N. The full InChI is InChI=1S/C34H36O6/c35-24-30(36)32(38)33(39,22-27-15-7-2-8-16-27)34(23-28-17-9-3-10-18-28,40-25-29-19-11-4-12-20-29)31(37)21-26-13-5-1-6-14-26/h1-20,30,32,35-36,38-39H,21-25H2/t30-,32+,33+,34+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one?
(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one has a molecular weight of 540.66 g/mol, XLogP of 3.68, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one is sourced from PubChem (CID 54113021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).