(3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one

C34H36O6 — CID 122386598

IUPAC(3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
SMILESO=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1
InChIInChI=1S/C34H36O6/c35-21-32(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(39-24-29-17-9-3-10-18-29)31(36)26-37-22-27-13-5-1-6-14-27/h1-20,32-35H,21-26H2/t32-,33+,34+/m0/s1
InChIKeyYZLRUAPEZRUOPK-LBFZIJHGSA-N
MW540.66 g/mol
LogP5.52
Rot. Bonds17

About (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one

(3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one (PubChem CID 122386598) has the molecular formula C34H36O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
PubChem CID122386598
Molecular FormulaC34H36O6
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name(3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
SMILESO=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1
InChIInChI=1S/C34H36O6/c35-21-32(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(39-24-29-17-9-3-10-18-29)31(36)26-37-22-27-13-5-1-6-14-27/h1-20,32-35H,21-26H2/t32-,33+,34+/m0/s1
InChIKeyYZLRUAPEZRUOPK-LBFZIJHGSA-N
XLogP5.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The IUPAC name of (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one (CID 122386598) is (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one.
What is the SMILES notation for (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The canonical SMILES for (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one is O=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1.
What is the InChIKey of (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The InChIKey is YZLRUAPEZRUOPK-LBFZIJHGSA-N. The full InChI is InChI=1S/C34H36O6/c35-21-32(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(39-24-29-17-9-3-10-18-29)31(36)26-37-22-27-13-5-1-6-14-27/h1-20,32-35H,21-26H2/t32-,33+,34+/m0/s1.
What are the key properties of (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
(3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one has a molecular weight of 540.66 g/mol, XLogP of 5.52, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-6-hydroxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one is sourced from PubChem (CID 122386598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).