(3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one

C27H30O6 — CID 91607482

IUPAC(3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one
SMILESO=C(CO)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C27H30O6/c28-16-24(29)26(32-18-22-12-6-2-7-13-22)27(33-19-23-14-8-3-9-15-23)25(30)20-31-17-21-10-4-1-5-11-21/h1-15,25-28,30H,16-20H2/t25-,26-,27+/m1/s1
InChIKeyKTRARLPNEWYKAF-PFBJBMPXSA-N
MW450.53 g/mol
LogP3.30
Rot. Bonds14

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

(3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one (PubChem CID 91607482) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one
PubChem CID91607482
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name(3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one
SMILESO=C(CO)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C27H30O6/c28-16-24(29)26(32-18-22-12-6-2-7-13-22)27(33-19-23-14-8-3-9-15-23)25(30)20-31-17-21-10-4-1-5-11-21/h1-15,25-28,30H,16-20H2/t25-,26-,27+/m1/s1
InChIKeyKTRARLPNEWYKAF-PFBJBMPXSA-N
XLogP3.30
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one?
The IUPAC name of (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one (CID 91607482) is (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one.
What is the SMILES notation for (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one?
The canonical SMILES for (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one is O=C(CO)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one?
The InChIKey is KTRARLPNEWYKAF-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H30O6/c28-16-24(29)26(32-18-22-12-6-2-7-13-22)27(33-19-23-14-8-3-9-15-23)25(30)20-31-17-21-10-4-1-5-11-21/h1-15,25-28,30H,16-20H2/t25-,26-,27+/m1/s1.
What are the key properties of (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one?
(3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one has a molecular weight of 450.53 g/mol, XLogP of 3.30, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-1,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexan-2-one is sourced from PubChem (CID 91607482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).