oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate

C24H24N2O10 — CID 13429018

IUPACoxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate
SMILESO=C(CCCn1c(=O)c2cc3c(=O)n(CCCC(=O)OCC4CO4)c(=O)c3cc2c1=O)OCC1CO1
InChIInChI=1S/C24H24N2O10/c27-19(35-11-13-9-33-13)3-1-5-25-21(29)15-7-17-18(8-16(15)22(25)30)24(32)26(23(17)31)6-2-4-20(28)36-12-14-10-34-14/h7-8,13-14H,1-6,9-12H2
InChIKeyFYVOBMWVRGLPRQ-UHFFFAOYSA-N
MW500.46 g/mol
LogP-0.64
Rot. Bonds12

About oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate

oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate (PubChem CID 13429018) has the molecular formula C24H24N2O10 and a molecular weight of 500.46 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate
PubChem CID13429018
Molecular FormulaC24H24N2O10
Molecular Weight500.46 g/mol
Exact Mass500.14
IUPAC Nameoxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate
SMILESO=C(CCCn1c(=O)c2cc3c(=O)n(CCCC(=O)OCC4CO4)c(=O)c3cc2c1=O)OCC1CO1
InChIInChI=1S/C24H24N2O10/c27-19(35-11-13-9-33-13)3-1-5-25-21(29)15-7-17-18(8-16(15)22(25)30)24(32)26(23(17)31)6-2-4-20(28)36-12-14-10-34-14/h7-8,13-14H,1-6,9-12H2
InChIKeyFYVOBMWVRGLPRQ-UHFFFAOYSA-N
XLogP-0.64
TPSA155.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate?
The IUPAC name of oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate (CID 13429018) is oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate?
The canonical SMILES for oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate is O=C(CCCn1c(=O)c2cc3c(=O)n(CCCC(=O)OCC4CO4)c(=O)c3cc2c1=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate?
The InChIKey is FYVOBMWVRGLPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O10/c27-19(35-11-13-9-33-13)3-1-5-25-21(29)15-7-17-18(8-16(15)22(25)30)24(32)26(23(17)31)6-2-4-20(28)36-12-14-10-34-14/h7-8,13-14H,1-6,9-12H2.
What are the key properties of oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate?
oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate has a molecular weight of 500.46 g/mol, XLogP of -0.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate is sourced from PubChem (CID 13429018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).