[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate

C18H29NO7 — CID 15813913

IUPAC[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@@H](OC2CCCC2)O[C@@H]1C
InChIInChI=1S/C18H29NO7/c1-10-16(24-12(3)21)17(25-13(4)22)15(19(5)11(2)20)18(23-10)26-14-8-6-7-9-14/h10,14-18H,6-9H2,1-5H3/t10-,15-,16+,17-,18-/m1/s1
InChIKeyXULVVXNHAWWATO-LUAGPVBASA-N
MW371.43 g/mol
LogP1.40
Rot. Bonds5

About [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate (PubChem CID 15813913) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate
PubChem CID15813913
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@@H](OC2CCCC2)O[C@@H]1C
InChIInChI=1S/C18H29NO7/c1-10-16(24-12(3)21)17(25-13(4)22)15(19(5)11(2)20)18(23-10)26-14-8-6-7-9-14/h10,14-18H,6-9H2,1-5H3/t10-,15-,16+,17-,18-/m1/s1
InChIKeyXULVVXNHAWWATO-LUAGPVBASA-N
XLogP1.40
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate (CID 15813913) is [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@@H](OC2CCCC2)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate?
The InChIKey is XULVVXNHAWWATO-LUAGPVBASA-N. The full InChI is InChI=1S/C18H29NO7/c1-10-16(24-12(3)21)17(25-13(4)22)15(19(5)11(2)20)18(23-10)26-14-8-6-7-9-14/h10,14-18H,6-9H2,1-5H3/t10-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate has a molecular weight of 371.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 15813913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).