N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide

C29H36ClNO12 — CID 10282707

IUPACN-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H]4COC(Cc5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C29H36ClNO12/c1-14(33)31-18-9-16(7-8-17(18)30)12-39-28-24(36)22(34)26(19(11-32)40-28)43-29-25(37)23(35)27-20(41-29)13-38-21(42-27)10-15-5-3-2-4-6-15/h2-9,19-29,32,34-37H,10-13H2,1H3,(H,31,33)/t19-,20-,21?,22-,23-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyMNJRXPJEHICMRI-YRHCXVJZSA-N
MW626.06 g/mol
LogP0.07
Rot. Bonds9

About N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide

N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide (PubChem CID 10282707) has the molecular formula C29H36ClNO12 and a molecular weight of 626.06 g/mol. Its IUPAC name is N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide
PubChem CID10282707
Molecular FormulaC29H36ClNO12
Molecular Weight626.06 g/mol
Exact Mass625.19
IUPAC NameN-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H]4COC(Cc5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C29H36ClNO12/c1-14(33)31-18-9-16(7-8-17(18)30)12-39-28-24(36)22(34)26(19(11-32)40-28)43-29-25(37)23(35)27-20(41-29)13-38-21(42-27)10-15-5-3-2-4-6-15/h2-9,19-29,32,34-37H,10-13H2,1H3,(H,31,33)/t19-,20-,21?,22-,23-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyMNJRXPJEHICMRI-YRHCXVJZSA-N
XLogP0.07
TPSA185.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.06
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide?
The IUPAC name of N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide (CID 10282707) is N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide.
What is the SMILES notation for N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide?
The canonical SMILES for N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide is CC(=O)Nc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H]4COC(Cc5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1Cl.
What is the InChIKey of N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide?
The InChIKey is MNJRXPJEHICMRI-YRHCXVJZSA-N. The full InChI is InChI=1S/C29H36ClNO12/c1-14(33)31-18-9-16(7-8-17(18)30)12-39-28-24(36)22(34)26(19(11-32)40-28)43-29-25(37)23(35)27-20(41-29)13-38-21(42-27)10-15-5-3-2-4-6-15/h2-9,19-29,32,34-37H,10-13H2,1H3,(H,31,33)/t19-,20-,21?,22-,23-,24-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide?
N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide has a molecular weight of 626.06 g/mol, XLogP of 0.07, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-2-benzyl-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-chlorophenyl]acetamide is sourced from PubChem (CID 10282707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).