(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol

C27H30O5S — CID 52918430

IUPAC(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C27H30O5S/c1-19-12-14-22(15-13-19)33-27-24(29)26(31-18-21-10-6-3-7-11-21)25(23(16-28)32-27)30-17-20-8-4-2-5-9-20/h2-15,23-29H,16-18H2,1H3/t23-,24-,25-,26-,27+/m1/s1
InChIKeyCMPHJTPHHUQFTQ-ACFIUOAZSA-N
MW466.60 g/mol
LogP4.34
Rot. Bonds9

About (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol

(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 52918430) has the molecular formula C27H30O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID52918430
Molecular FormulaC27H30O5S
Molecular Weight466.60 g/mol
Exact Mass466.18
IUPAC Name(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C27H30O5S/c1-19-12-14-22(15-13-19)33-27-24(29)26(31-18-21-10-6-3-7-11-21)25(23(16-28)32-27)30-17-20-8-4-2-5-9-20/h2-15,23-29H,16-18H2,1H3/t23-,24-,25-,26-,27+/m1/s1
InChIKeyCMPHJTPHHUQFTQ-ACFIUOAZSA-N
XLogP4.34
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol (CID 52918430) is (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol is Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is CMPHJTPHHUQFTQ-ACFIUOAZSA-N. The full InChI is InChI=1S/C27H30O5S/c1-19-12-14-22(15-13-19)33-27-24(29)26(31-18-21-10-6-3-7-11-21)25(23(16-28)32-27)30-17-20-8-4-2-5-9-20/h2-15,23-29H,16-18H2,1H3/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol?
(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 466.60 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 52918430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).