[(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

C34H37NO6S — CID 46202955

IUPAC[(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2CO)cc1
InChIInChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(37,38)35-31(21-36)33(40-23-28-13-7-3-8-14-28)34(41-24-29-15-9-4-10-16-29)32(35)25-39-22-27-11-5-2-6-12-27/h2-20,31-34,36H,21-25H2,1H3/t31-,32+,33+,34+/m0/s1
InChIKeyGMSQQPYMYOWMNG-KRFMAMIKSA-N
MW587.74 g/mol
LogP5.12
Rot. Bonds13

About [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

[(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (PubChem CID 46202955) has the molecular formula C34H37NO6S and a molecular weight of 587.74 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
PubChem CID46202955
Molecular FormulaC34H37NO6S
Molecular Weight587.74 g/mol
Exact Mass587.23
IUPAC Name[(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2CO)cc1
InChIInChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(37,38)35-31(21-36)33(40-23-28-13-7-3-8-14-28)34(41-24-29-15-9-4-10-16-29)32(35)25-39-22-27-11-5-2-6-12-27/h2-20,31-34,36H,21-25H2,1H3/t31-,32+,33+,34+/m0/s1
InChIKeyGMSQQPYMYOWMNG-KRFMAMIKSA-N
XLogP5.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (CID 46202955) is [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2CO)cc1.
What is the InChIKey of [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The InChIKey is GMSQQPYMYOWMNG-KRFMAMIKSA-N. The full InChI is InChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(37,38)35-31(21-36)33(40-23-28-13-7-3-8-14-28)34(41-24-29-15-9-4-10-16-29)32(35)25-39-22-27-11-5-2-6-12-27/h2-20,31-34,36H,21-25H2,1H3/t31-,32+,33+,34+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
[(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol has a molecular weight of 587.74 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 46202955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).