[(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate

C19H17NO6 — CID 102417463

IUPAC[(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1c1cc2c([nH]1)-c1ccccc1C2=O
InChIInChI=1S/C19H17NO6/c1-9(21)25-15-8-24-18(19(15)26-10(2)22)14-7-13-16(20-14)11-5-3-4-6-12(11)17(13)23/h3-7,15,18-20H,8H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyNAERLIUNQLFVMQ-AYOQOUSVSA-N
MW355.35 g/mol
LogP2.16
Rot. Bonds3

About [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate

[(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate (PubChem CID 102417463) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate
PubChem CID102417463
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name[(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1c1cc2c([nH]1)-c1ccccc1C2=O
InChIInChI=1S/C19H17NO6/c1-9(21)25-15-8-24-18(19(15)26-10(2)22)14-7-13-16(20-14)11-5-3-4-6-12(11)17(13)23/h3-7,15,18-20H,8H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyNAERLIUNQLFVMQ-AYOQOUSVSA-N
XLogP2.16
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate (CID 102417463) is [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1c1cc2c([nH]1)-c1ccccc1C2=O.
What is the InChIKey of [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate?
The InChIKey is NAERLIUNQLFVMQ-AYOQOUSVSA-N. The full InChI is InChI=1S/C19H17NO6/c1-9(21)25-15-8-24-18(19(15)26-10(2)22)14-7-13-16(20-14)11-5-3-4-6-12(11)17(13)23/h3-7,15,18-20H,8H2,1-2H3/t15-,18+,19-/m1/s1.
What are the key properties of [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate?
[(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate has a molecular weight of 355.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-4-acetyloxy-5-(4-oxo-1H-indeno[1,2-b]pyrrol-2-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 102417463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).