(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene

C39H40O6S — CID 87663962

IUPAC(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene
SMILESO=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C27H30O6.C12H10S/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-16,24-27,29-30H,17-20H2;1-10H/t24-,25+,26+,27+;/m0./s1
InChIKeyPDJUFNXUPPLSMX-XCDPNUBVSA-N
MW636.81 g/mol
LogP7.13
Rot. Bonds16

About (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene

(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene (PubChem CID 87663962) has the molecular formula C39H40O6S and a molecular weight of 636.81 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene
PubChem CID87663962
Molecular FormulaC39H40O6S
Molecular Weight636.81 g/mol
Exact Mass636.25
IUPAC Name(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene
SMILESO=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C27H30O6.C12H10S/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-16,24-27,29-30H,17-20H2;1-10H/t24-,25+,26+,27+;/m0./s1
InChIKeyPDJUFNXUPPLSMX-XCDPNUBVSA-N
XLogP7.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene?
The IUPAC name of (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene (CID 87663962) is (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene.
What is the SMILES notation for (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene?
The canonical SMILES for (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene is O=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene?
The InChIKey is PDJUFNXUPPLSMX-XCDPNUBVSA-N. The full InChI is InChI=1S/C27H30O6.C12H10S/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-16,24-27,29-30H,17-20H2;1-10H/t24-,25+,26+,27+;/m0./s1.
What are the key properties of (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene?
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene has a molecular weight of 636.81 g/mol, XLogP of 7.13, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal;phenylsulfanylbenzene is sourced from PubChem (CID 87663962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).