(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol

C38H44O6S2 — CID 18637750

IUPAC(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol
SMILESOC(C1SCCCS1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C38H44O6S2/c39-33(28-41-24-29-14-5-1-6-15-29)35(42-25-30-16-7-2-8-17-30)37(44-27-32-20-11-4-12-21-32)36(34(40)38-45-22-13-23-46-38)43-26-31-18-9-3-10-19-31/h1-12,14-21,33-40H,13,22-28H2/t33-,34?,35-,36+,37+/m1/s1
InChIKeyKCVRVBBEJVZXII-VAVNFDRSSA-N
MW660.90 g/mol
LogP6.88
Rot. Bonds18

About (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol

(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol (PubChem CID 18637750) has the molecular formula C38H44O6S2 and a molecular weight of 660.90 g/mol. Its IUPAC name is (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol
PubChem CID18637750
Molecular FormulaC38H44O6S2
Molecular Weight660.90 g/mol
Exact Mass660.26
IUPAC Name(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol
SMILESOC(C1SCCCS1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C38H44O6S2/c39-33(28-41-24-29-14-5-1-6-15-29)35(42-25-30-16-7-2-8-17-30)37(44-27-32-20-11-4-12-21-32)36(34(40)38-45-22-13-23-46-38)43-26-31-18-9-3-10-19-31/h1-12,14-21,33-40H,13,22-28H2/t33-,34?,35-,36+,37+/m1/s1
InChIKeyKCVRVBBEJVZXII-VAVNFDRSSA-N
XLogP6.88
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 10580114
(2S,3S,4S,5S)-1-[dimethyl(phenyl)silyl]-3,4,6-tris(phenylmethoxy)hexane-2,5-diol
CID 10984659
(2R,3S,4R,5R)-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135765
methyl (3R,4R,5S,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074789
methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074785
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol?
The IUPAC name of (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol (CID 18637750) is (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol.
What is the SMILES notation for (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol?
The canonical SMILES for (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol is OC(C1SCCCS1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol?
The InChIKey is KCVRVBBEJVZXII-VAVNFDRSSA-N. The full InChI is InChI=1S/C38H44O6S2/c39-33(28-41-24-29-14-5-1-6-15-29)35(42-25-30-16-7-2-8-17-30)37(44-27-32-20-11-4-12-21-32)36(34(40)38-45-22-13-23-46-38)43-26-31-18-9-3-10-19-31/h1-12,14-21,33-40H,13,22-28H2/t33-,34?,35-,36+,37+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol?
(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol has a molecular weight of 660.90 g/mol, XLogP of 6.88, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol is sourced from PubChem (CID 18637750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).