[7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate

C22H27NO7S — CID 3359846

IUPAC[7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OS(C)(=O)=O)C1NCc1ccccc1
InChIInChI=1S/C22H27NO7S/c1-26-22-18(23-13-15-9-5-3-6-10-15)20(30-31(2,24)25)19-17(28-22)14-27-21(29-19)16-11-7-4-8-12-16/h3-12,17-23H,13-14H2,1-2H3
InChIKeyPWNMKXZTEXGGMG-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.98
Rot. Bonds7

About [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate

[7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate (PubChem CID 3359846) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate.

Molecular Properties

Compound Name[7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
PubChem CID3359846
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name[7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OS(C)(=O)=O)C1NCc1ccccc1
InChIInChI=1S/C22H27NO7S/c1-26-22-18(23-13-15-9-5-3-6-10-15)20(30-31(2,24)25)19-17(28-22)14-27-21(29-19)16-11-7-4-8-12-16/h3-12,17-23H,13-14H2,1-2H3
InChIKeyPWNMKXZTEXGGMG-UHFFFAOYSA-N
XLogP1.98
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11202043
Bn(-3)[Mes(-4)][Bn(-6)]GlcNAc(a)-O-Bn
CID 14260501
(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 70905899
6-[3-[(4-Fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 77950568
(3S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 144151279
(2R,4aR,6S,7R,8R,8aS)-7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 7909059
(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 10600096
(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
N-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11582991
(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 11798243
[5-Acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
CID 14260500
(2R,4aR,6R,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 21576352

Frequently Asked Questions

What is the IUPAC name of [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
The IUPAC name of [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate (CID 3359846) is [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate.
What is the SMILES notation for [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
The canonical SMILES for [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate is COC1OC2COC(c3ccccc3)OC2C(OS(C)(=O)=O)C1NCc1ccccc1.
What is the InChIKey of [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
The InChIKey is PWNMKXZTEXGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-26-22-18(23-13-15-9-5-3-6-10-15)20(30-31(2,24)25)19-17(28-22)14-27-21(29-19)16-11-7-4-8-12-16/h3-12,17-23H,13-14H2,1-2H3.
What are the key properties of [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
[7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate has a molecular weight of 449.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate is sourced from PubChem (CID 3359846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).