[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate

C21H35N3O6 — CID 20872960

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
SMILESCOC1C(OC(=O)NC(=O)CNCCN)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C21H35N3O6/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)24-16(25)11-23-10-9-22/h5,14-15,17-18,23H,6-12,22H2,1-4H3,(H,24,25,26)
InChIKeyVDJNBKGHVGYSHU-UHFFFAOYSA-N
MW425.53 g/mol
LogP0.86
Rot. Bonds9

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate (PubChem CID 20872960) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate.

Molecular Properties

Compound Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
PubChem CID20872960
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
SMILESCOC1C(OC(=O)NC(=O)CNCCN)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C21H35N3O6/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)24-16(25)11-23-10-9-22/h5,14-15,17-18,23H,6-12,22H2,1-4H3,(H,24,25,26)
InChIKeyVDJNBKGHVGYSHU-UHFFFAOYSA-N
XLogP0.86
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate (CID 20872960) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate is COC1C(OC(=O)NC(=O)CNCCN)CCC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate?
The InChIKey is VDJNBKGHVGYSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)24-16(25)11-23-10-9-22/h5,14-15,17-18,23H,6-12,22H2,1-4H3,(H,24,25,26).
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate is sourced from PubChem (CID 20872960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).