[3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate

C19H23NO8 — CID 611716

IUPAC[3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2cc3c([nH]2)C(=O)CCC3)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H23NO8/c1-9(21)25-8-15-18(26-10(2)22)19(27-11(3)23)17(28-15)13-7-12-5-4-6-14(24)16(12)20-13/h7,15,17-20H,4-6,8H2,1-3H3
InChIKeyZXDUTGGZGQIQLW-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.40
Rot. Bonds5

About [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate (PubChem CID 611716) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate
PubChem CID611716
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name[3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2cc3c([nH]2)C(=O)CCC3)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H23NO8/c1-9(21)25-8-15-18(26-10(2)22)19(27-11(3)23)17(28-15)13-7-12-5-4-6-14(24)16(12)20-13/h7,15,17-20H,4-6,8H2,1-3H3
InChIKeyZXDUTGGZGQIQLW-UHFFFAOYSA-N
XLogP1.40
TPSA120.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate (CID 611716) is [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(c2cc3c([nH]2)C(=O)CCC3)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate?
The InChIKey is ZXDUTGGZGQIQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO8/c1-9(21)25-8-15-18(26-10(2)22)19(27-11(3)23)17(28-15)13-7-12-5-4-6-14(24)16(12)20-13/h7,15,17-20H,4-6,8H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate has a molecular weight of 393.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-(7-oxo-1,4,5,6-tetrahydroindol-2-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 611716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).