N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide

C9H15NO6 — CID 100960653

IUPACN-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide
SMILESCC(=O)N[C@H]1O[C@@]2(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C9H15NO6/c1-3(11)10-8-6-4(12)5(13)7(14)9(2,15-6)16-8/h4-8,12-14H,1-2H3,(H,10,11)/t4-,5-,6+,7-,8-,9+/m0/s1
InChIKeyZEGZHWFIIBTXSB-LTCJVWMTSA-N
MW233.22 g/mol
LogP-2.32
Rot. Bonds1

About N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide

N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide (PubChem CID 100960653) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide
PubChem CID100960653
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC NameN-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide
SMILESCC(=O)N[C@H]1O[C@@]2(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C9H15NO6/c1-3(11)10-8-6-4(12)5(13)7(14)9(2,15-6)16-8/h4-8,12-14H,1-2H3,(H,10,11)/t4-,5-,6+,7-,8-,9+/m0/s1
InChIKeyZEGZHWFIIBTXSB-LTCJVWMTSA-N
XLogP-2.32
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide?
The IUPAC name of N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide (CID 100960653) is N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide?
The canonical SMILES for N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide is CC(=O)N[C@H]1O[C@@]2(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H]2O.
What is the InChIKey of N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide?
The InChIKey is ZEGZHWFIIBTXSB-LTCJVWMTSA-N. The full InChI is InChI=1S/C9H15NO6/c1-3(11)10-8-6-4(12)5(13)7(14)9(2,15-6)16-8/h4-8,12-14H,1-2H3,(H,10,11)/t4-,5-,6+,7-,8-,9+/m0/s1.
What are the key properties of N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide?
N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide has a molecular weight of 233.22 g/mol, XLogP of -2.32, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide is sourced from PubChem (CID 100960653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).