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

C12H19NO7 — CID 18649719

IUPACN-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide
SMILESCCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H19NO7/c1-3-4-6(15)11-10(18)9(17)8(16)7(12(19)20-11)13-5(2)14/h7-11,16-18H,3-4H2,1-2H3,(H,13,14)/t7-,8-,9-,10+,11?/m1/s1
InChIKeyZPOGNJKYMLPBST-UZJMVKBUSA-N
MW289.28 g/mol
LogP-2.13
Rot. Bonds4

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

N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide (PubChem CID 18649719) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide
PubChem CID18649719
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC NameN-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide
SMILESCCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H19NO7/c1-3-4-6(15)11-10(18)9(17)8(16)7(12(19)20-11)13-5(2)14/h7-11,16-18H,3-4H2,1-2H3,(H,13,14)/t7-,8-,9-,10+,11?/m1/s1
InChIKeyZPOGNJKYMLPBST-UZJMVKBUSA-N
XLogP-2.13
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide (CID 18649719) is N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide is CCCC(=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,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide?
The InChIKey is ZPOGNJKYMLPBST-UZJMVKBUSA-N. The full InChI is InChI=1S/C12H19NO7/c1-3-4-6(15)11-10(18)9(17)8(16)7(12(19)20-11)13-5(2)14/h7-11,16-18H,3-4H2,1-2H3,(H,13,14)/t7-,8-,9-,10+,11?/m1/s1.
What are the key properties of N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide?
N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide has a molecular weight of 289.28 g/mol, XLogP of -2.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide is sourced from PubChem (CID 18649719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).