[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

C23H40N2O7 — CID 126539445

IUPAC[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESCC(=CC[C@@H]1[C@@](O1)(C)C2C(C(CC[C@]23CO3)OC(=O)NCCOCCOCCN)OC)C
InChIInChI=1S/C23H40N2O7/c1-16(2)5-6-18-22(3,32-18)20-19(27-4)17(7-8-23(20)15-30-23)31-21(26)25-10-12-29-14-13-28-11-9-24/h5,17-20H,6-15,24H2,1-4H3,(H,25,26)/t17?,18-,19?,20?,22+,23+/m1/s1
InChIKeyBASBOUHIBIVRDK-LPZLWCLFSA-N
MW456.60 g/mol
LogP0.90
Rot. Bonds14

About [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (PubChem CID 126539445) has the molecular formula C23H40N2O7 and a molecular weight of 456.60 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
PubChem CID126539445
Molecular FormulaC23H40N2O7
Molecular Weight456.60 g/mol
Exact Mass456.28
IUPAC Name[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESCC(=CC[C@@H]1[C@@](O1)(C)C2C(C(CC[C@]23CO3)OC(=O)NCCOCCOCCN)OC)C
InChIInChI=1S/C23H40N2O7/c1-16(2)5-6-18-22(3,32-18)20-19(27-4)17(7-8-23(20)15-30-23)31-21(26)25-10-12-29-14-13-28-11-9-24/h5,17-20H,6-15,24H2,1-4H3,(H,25,26)/t17?,18-,19?,20?,22+,23+/m1/s1
InChIKeyBASBOUHIBIVRDK-LPZLWCLFSA-N
XLogP0.90
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity656

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 50.90
H-Bond Donors ≤ 52
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 [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (CID 126539445) is [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is CC(=CC[C@@H]1[C@@](O1)(C)C2C(C(CC[C@]23CO3)OC(=O)NCCOCCOCCN)OC)C.
What is the InChIKey of [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The InChIKey is BASBOUHIBIVRDK-LPZLWCLFSA-N. The full InChI is InChI=1S/C23H40N2O7/c1-16(2)5-6-18-22(3,32-18)20-19(27-4)17(7-8-23(20)15-30-23)31-21(26)25-10-12-29-14-13-28-11-9-24/h5,17-20H,6-15,24H2,1-4H3,(H,25,26)/t17?,18-,19?,20?,22+,23+/m1/s1.
What are the key properties of [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate has a molecular weight of 456.60 g/mol, XLogP of 0.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 126539445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).