2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol

C27H31NO4S — CID 6693189

IUPAC2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol
SMILESNCc1ccccc1-c1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H31NO4S/c28-16-23-3-1-2-4-25(23)20-9-11-22(12-10-20)27-31-24(18-33-14-13-29)15-26(32-27)21-7-5-19(17-30)6-8-21/h1-12,24,26-27,29-30H,13-18,28H2/t24-,26+,27+/m0/s1
InChIKeyLLUQHXMDTCUHLT-WYMJOSIYSA-N
MW465.62 g/mol
LogP4.58
Rot. Bonds9

About 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol

2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol (PubChem CID 6693189) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol
PubChem CID6693189
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol
SMILESNCc1ccccc1-c1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C27H31NO4S/c28-16-23-3-1-2-4-25(23)20-9-11-22(12-10-20)27-31-24(18-33-14-13-29)15-26(32-27)21-7-5-19(17-30)6-8-21/h1-12,24,26-27,29-30H,13-18,28H2/t24-,26+,27+/m0/s1
InChIKeyLLUQHXMDTCUHLT-WYMJOSIYSA-N
XLogP4.58
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6693195
prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6693190
5-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3620648
2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701542
[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6693299
N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702312
[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6695718
1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706247
2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 5081745
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 5066830
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5224950
4-[[3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6693179

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol (CID 6693189) is 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol is NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol?
The InChIKey is LLUQHXMDTCUHLT-WYMJOSIYSA-N. The full InChI is InChI=1S/C27H31NO4S/c28-16-23-3-1-2-4-25(23)20-9-11-22(12-10-20)27-31-24(18-33-14-13-29)15-26(32-27)21-7-5-19(17-30)6-8-21/h1-12,24,26-27,29-30H,13-18,28H2/t24-,26+,27+/m0/s1.
What are the key properties of 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol?
2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol has a molecular weight of 465.62 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 6693189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).