(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal

C37H40O5S2 — CID 71658825

IUPAC(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
SMILESO=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C37H40O5S2/c38-24-33(39-25-29-14-5-1-6-15-29)34(40-26-30-16-7-2-8-17-30)35(41-27-31-18-9-3-10-19-31)36(37-43-22-13-23-44-37)42-28-32-20-11-4-12-21-32/h1-12,14-21,24,33-37H,13,22-23,25-28H2/t33-,34-,35+,36-/m1/s1
InChIKeyZVJNYUVWWBBUFW-PEDCNLCOSA-N
MW628.86 g/mol
LogP7.72
Rot. Bonds17

About (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal

(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal (PubChem CID 71658825) has the molecular formula C37H40O5S2 and a molecular weight of 628.86 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
PubChem CID71658825
Molecular FormulaC37H40O5S2
Molecular Weight628.86 g/mol
Exact Mass628.23
IUPAC Name(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
SMILESO=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C37H40O5S2/c38-24-33(39-25-29-14-5-1-6-15-29)34(40-26-30-16-7-2-8-17-30)35(41-27-31-18-9-3-10-19-31)36(37-43-22-13-23-44-37)42-28-32-20-11-4-12-21-32/h1-12,14-21,24,33-37H,13,22-23,25-28H2/t33-,34-,35+,36-/m1/s1
InChIKeyZVJNYUVWWBBUFW-PEDCNLCOSA-N
XLogP7.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5S)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71659574
(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71659850
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol
CID 18637750
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane
CID 102308416
(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
CID 101049962
(2R,3S,4S,5R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexanedial
CID 102478524
(2R,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentanal
CID 100963665

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal?
The IUPAC name of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal (CID 71658825) is (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal.
What is the SMILES notation for (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal?
The canonical SMILES for (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal is O=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C1SCCCS1.
What is the InChIKey of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal?
The InChIKey is ZVJNYUVWWBBUFW-PEDCNLCOSA-N. The full InChI is InChI=1S/C37H40O5S2/c38-24-33(39-25-29-14-5-1-6-15-29)34(40-26-30-16-7-2-8-17-30)35(41-27-31-18-9-3-10-19-31)36(37-43-22-13-23-44-37)42-28-32-20-11-4-12-21-32/h1-12,14-21,24,33-37H,13,22-23,25-28H2/t33-,34-,35+,36-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal?
(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal has a molecular weight of 628.86 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal is sourced from PubChem (CID 71658825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).