N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide

C20H31NO8S — CID 101469122

IUPACN-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide
SMILESC=C[C@@](CO)(NS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C20H31NO8S/c1-7-20(13-22,21-30(24,25)15-10-8-14(2)9-11-15)17(23)16-12-28-18(3,26-5)19(4,27-6)29-16/h7-11,16-17,21-23H,1,12-13H2,2-6H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyFLGALFYYLNXDIQ-WAPOTWQKSA-N
MW445.53 g/mol
LogP0.69
Rot. Bonds9

About N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide

N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide (PubChem CID 101469122) has the molecular formula C20H31NO8S and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide
PubChem CID101469122
Molecular FormulaC20H31NO8S
Molecular Weight445.53 g/mol
Exact Mass445.18
IUPAC NameN-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide
SMILESC=C[C@@](CO)(NS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C20H31NO8S/c1-7-20(13-22,21-30(24,25)15-10-8-14(2)9-11-15)17(23)16-12-28-18(3,26-5)19(4,27-6)29-16/h7-11,16-17,21-23H,1,12-13H2,2-6H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyFLGALFYYLNXDIQ-WAPOTWQKSA-N
XLogP0.69
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide (CID 101469122) is N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide is C=C[C@@](CO)(NS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is FLGALFYYLNXDIQ-WAPOTWQKSA-N. The full InChI is InChI=1S/C20H31NO8S/c1-7-20(13-22,21-30(24,25)15-10-8-14(2)9-11-15)17(23)16-12-28-18(3,26-5)19(4,27-6)29-16/h7-11,16-17,21-23H,1,12-13H2,2-6H3/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 445.53 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101469122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).