N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide

C11H17NO7 — CID 18649720

IUPACN-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide
SMILESCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17NO7/c1-3-5(14)10-9(17)8(16)7(15)6(11(18)19-10)12-4(2)13/h6-10,15-17H,3H2,1-2H3,(H,12,13)/t6-,7-,8+,9+,10?/m1/s1
InChIKeyQIJWJPXATPRIDD-NTUKYRGVSA-N
MW275.26 g/mol
LogP-2.52
Rot. Bonds3

About N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide

N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide (PubChem CID 18649720) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide
PubChem CID18649720
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC NameN-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide
SMILESCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17NO7/c1-3-5(14)10-9(17)8(16)7(15)6(11(18)19-10)12-4(2)13/h6-10,15-17H,3H2,1-2H3,(H,12,13)/t6-,7-,8+,9+,10?/m1/s1
InChIKeyQIJWJPXATPRIDD-NTUKYRGVSA-N
XLogP-2.52
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide (CID 18649720) is N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide is CCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide?
The InChIKey is QIJWJPXATPRIDD-NTUKYRGVSA-N. The full InChI is InChI=1S/C11H17NO7/c1-3-5(14)10-9(17)8(16)7(15)6(11(18)19-10)12-4(2)13/h6-10,15-17H,3H2,1-2H3,(H,12,13)/t6-,7-,8+,9+,10?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide?
N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide has a molecular weight of 275.26 g/mol, XLogP of -2.52, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide is sourced from PubChem (CID 18649720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).