[(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate

C15H21NO9 — CID 18649722

IUPAC[(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate
SMILESCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@](OC(C)=O)(C(C)=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO9/c1-5-9(20)11-10(21)13(22)15(6(2)17,25-8(4)19)12(14(23)24-11)16-7(3)18/h10-13,21-22H,5H2,1-4H3,(H,16,18)/t10-,11?,12+,13-,15-/m1/s1
InChIKeyXNAOMQJWLMGZFN-GZVHEFRTSA-N
MW359.33 g/mol
LogP-1.99
Rot. Bonds5

About [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate

[(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate (PubChem CID 18649722) has the molecular formula C15H21NO9 and a molecular weight of 359.33 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate
PubChem CID18649722
Molecular FormulaC15H21NO9
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Name[(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate
SMILESCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@](OC(C)=O)(C(C)=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO9/c1-5-9(20)11-10(21)13(22)15(6(2)17,25-8(4)19)12(14(23)24-11)16-7(3)18/h10-13,21-22H,5H2,1-4H3,(H,16,18)/t10-,11?,12+,13-,15-/m1/s1
InChIKeyXNAOMQJWLMGZFN-GZVHEFRTSA-N
XLogP-1.99
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate?
The IUPAC name of [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate (CID 18649722) is [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate is CCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@](OC(C)=O)(C(C)=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate?
The InChIKey is XNAOMQJWLMGZFN-GZVHEFRTSA-N. The full InChI is InChI=1S/C15H21NO9/c1-5-9(20)11-10(21)13(22)15(6(2)17,25-8(4)19)12(14(23)24-11)16-7(3)18/h10-13,21-22H,5H2,1-4H3,(H,16,18)/t10-,11?,12+,13-,15-/m1/s1.
What are the key properties of [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate?
[(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate has a molecular weight of 359.33 g/mol, XLogP of -1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate is sourced from PubChem (CID 18649722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).