(2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol

C30H34O4S2 — CID 11548163

IUPAC(2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESO[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C1SCCCS1)OCc1ccccc1
InChIInChI=1S/C30H34O4S2/c31-27(23-32-20-24-11-4-1-5-12-24)30(34-22-26-15-8-3-9-16-26)28(19-29-35-17-10-18-36-29)33-21-25-13-6-2-7-14-25/h1-9,11-16,19,27-28,30-31H,10,17-18,20-23H2/t27-,28-,30-/m1/s1
InChIKeyWNAAPOOTXXUYQH-MUPNOLHXSA-N
MW522.73 g/mol
LogP6.45
Rot. Bonds13

About (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol

(2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol (PubChem CID 11548163) has the molecular formula C30H34O4S2 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol
PubChem CID11548163
Molecular FormulaC30H34O4S2
Molecular Weight522.73 g/mol
Exact Mass522.19
IUPAC Name(2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESO[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C1SCCCS1)OCc1ccccc1
InChIInChI=1S/C30H34O4S2/c31-27(23-32-20-24-11-4-1-5-12-24)30(34-22-26-15-8-3-9-16-26)28(19-29-35-17-10-18-36-29)33-21-25-13-6-2-7-14-25/h1-9,11-16,19,27-28,30-31H,10,17-18,20-23H2/t27-,28-,30-/m1/s1
InChIKeyWNAAPOOTXXUYQH-MUPNOLHXSA-N
XLogP6.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol with MolForge

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Related Compounds

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CID 464189
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CID 10863701
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
(2S,3S,4R,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414385
(2S,3S,4R,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 44414628
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-ol
CID 10814448
(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-ol
CID 11798731
(2R,3S,4R,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 15726291
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11059145
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The IUPAC name of (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol (CID 11548163) is (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol.
What is the SMILES notation for (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The canonical SMILES for (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol is O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C1SCCCS1)OCc1ccccc1.
What is the InChIKey of (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The InChIKey is WNAAPOOTXXUYQH-MUPNOLHXSA-N. The full InChI is InChI=1S/C30H34O4S2/c31-27(23-32-20-24-11-4-1-5-12-24)30(34-22-26-15-8-3-9-16-26)28(19-29-35-17-10-18-36-29)33-21-25-13-6-2-7-14-25/h1-9,11-16,19,27-28,30-31H,10,17-18,20-23H2/t27-,28-,30-/m1/s1.
What are the key properties of (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
(2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol has a molecular weight of 522.73 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol is sourced from PubChem (CID 11548163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).