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

C23H40N2O5 — CID 88870406

IUPAC[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate
SMILESCOC1C(OC(=O)NCCCCCCN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C23H40N2O5/c1-16(2)9-10-18-22(3,30-18)20-19(27-4)17(11-12-23(20)15-28-23)29-21(26)25-14-8-6-5-7-13-24/h9,17-20H,5-8,10-15,24H2,1-4H3,(H,25,26)/t17?,18-,19?,20?,22?,23+/m1/s1
InChIKeyMQGHLNSHFZDREG-KAFALKDRSA-N
MW424.58 g/mol
LogP3.31
Rot. Bonds11

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

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate (PubChem CID 88870406) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate.

Molecular Properties

Compound Name[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate
PubChem CID88870406
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Name[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate
SMILESCOC1C(OC(=O)NCCCCCCN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C23H40N2O5/c1-16(2)9-10-18-22(3,30-18)20-19(27-4)17(11-12-23(20)15-28-23)29-21(26)25-14-8-6-5-7-13-24/h9,17-20H,5-8,10-15,24H2,1-4H3,(H,25,26)/t17?,18-,19?,20?,22?,23+/m1/s1
InChIKeyMQGHLNSHFZDREG-KAFALKDRSA-N
XLogP3.31
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate?
The IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate (CID 88870406) is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate.
What is the SMILES notation for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate?
The canonical SMILES for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate is COC1C(OC(=O)NCCCCCCN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate?
The InChIKey is MQGHLNSHFZDREG-KAFALKDRSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-16(2)9-10-18-22(3,30-18)20-19(27-4)17(11-12-23(20)15-28-23)29-21(26)25-14-8-6-5-7-13-24/h9,17-20H,5-8,10-15,24H2,1-4H3,(H,25,26)/t17?,18-,19?,20?,22?,23+/m1/s1.
What are the key properties of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate?
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate has a molecular weight of 424.58 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate is sourced from PubChem (CID 88870406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).