(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H28ClNO5 — CID 71110834

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28ClNO5/c24-18-8-5-15(23-22(29)21(28)20(27)19(13-26)30-23)12-16(18)11-14-3-6-17(7-4-14)25-9-1-2-10-25/h3-8,12,19-23,26-29H,1-2,9-11,13H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyBELNASQJDLDPMJ-ZQGJOIPISA-N
MW433.93 g/mol
LogP2.05
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110834) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110834
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28ClNO5/c24-18-8-5-15(23-22(29)21(28)20(27)19(13-26)30-23)12-16(18)11-14-3-6-17(7-4-14)25-9-1-2-10-25/h3-8,12,19-23,26-29H,1-2,9-11,13H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyBELNASQJDLDPMJ-ZQGJOIPISA-N
XLogP2.05
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110834) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BELNASQJDLDPMJ-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H28ClNO5/c24-18-8-5-15(23-22(29)21(28)20(27)19(13-26)30-23)12-16(18)11-14-3-6-17(7-4-14)25-9-1-2-10-25/h3-8,12,19-23,26-29H,1-2,9-11,13H2/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 433.93 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-pyrrolidin-1-ylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).