[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone

C32H36ClNO4S — CID 163834479

IUPAC[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cc2cc([C@H]3C[C@@H](O)CC(CSc4cccc(C(=O)N5CCCC5)c4)O3)ccc2Cl)cc1
InChIInChI=1S/C32H36ClNO4S/c1-2-37-27-11-8-22(9-12-27)16-25-17-23(10-13-30(25)33)31-20-26(35)19-28(38-31)21-39-29-7-5-6-24(18-29)32(36)34-14-3-4-15-34/h5-13,17-18,26,28,31,35H,2-4,14-16,19-21H2,1H3/t26-,28?,31+/m0/s1
InChIKeyOGNIOSKPMMLVCK-WQFPSSENSA-N
MW566.16 g/mol
LogP6.94
Rot. Bonds9

About [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone

[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 163834479) has the molecular formula C32H36ClNO4S and a molecular weight of 566.16 g/mol. Its IUPAC name is [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID163834479
Molecular FormulaC32H36ClNO4S
Molecular Weight566.16 g/mol
Exact Mass565.21
IUPAC Name[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cc2cc([C@H]3C[C@@H](O)CC(CSc4cccc(C(=O)N5CCCC5)c4)O3)ccc2Cl)cc1
InChIInChI=1S/C32H36ClNO4S/c1-2-37-27-11-8-22(9-12-27)16-25-17-23(10-13-30(25)33)31-20-26(35)19-28(38-31)21-39-29-7-5-6-24(18-29)32(36)34-14-3-4-15-34/h5-13,17-18,26,28,31,35H,2-4,14-16,19-21H2,1H3/t26-,28?,31+/m0/s1
InChIKeyOGNIOSKPMMLVCK-WQFPSSENSA-N
XLogP6.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.16
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 67388930
methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate
CID 143959175
methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate
CID 163846370
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959136
(2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959181
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 89087652

Frequently Asked Questions

What is the IUPAC name of [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone (CID 163834479) is [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone is CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)CC(CSc4cccc(C(=O)N5CCCC5)c4)O3)ccc2Cl)cc1.
What is the InChIKey of [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OGNIOSKPMMLVCK-WQFPSSENSA-N. The full InChI is InChI=1S/C32H36ClNO4S/c1-2-37-27-11-8-22(9-12-27)16-25-17-23(10-13-30(25)33)31-20-26(35)19-28(38-31)21-39-29-7-5-6-24(18-29)32(36)34-14-3-4-15-34/h5-13,17-18,26,28,31,35H,2-4,14-16,19-21H2,1H3/t26-,28?,31+/m0/s1.
What are the key properties of [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone?
[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 566.16 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 163834479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).