[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate

C17H29NO5 — CID 14988921

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate
SMILESCOC1C(OC(N)=O)CCC2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C17H29NO5/c1-10(2)5-6-12-16(3,23-12)14-13(20-4)11(22-15(18)19)7-8-17(14)9-21-17/h10-14H,5-9H2,1-4H3,(H2,18,19)
InChIKeyROPAHJGMHNTLTQ-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.24
Rot. Bonds6

About [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate

[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate (PubChem CID 14988921) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate.

Molecular Properties

Compound Name[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate
PubChem CID14988921
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate
SMILESCOC1C(OC(N)=O)CCC2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C17H29NO5/c1-10(2)5-6-12-16(3,23-12)14-13(20-4)11(22-15(18)19)7-8-17(14)9-21-17/h10-14H,5-9H2,1-4H3,(H2,18,19)
InChIKeyROPAHJGMHNTLTQ-UHFFFAOYSA-N
XLogP2.24
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate (CID 14988921) is [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate is COC1C(OC(N)=O)CCC2(CO2)C1C1(C)OC1CCC(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate?
The InChIKey is ROPAHJGMHNTLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-10(2)5-6-12-16(3,23-12)14-13(20-4)11(22-15(18)19)7-8-17(14)9-21-17/h10-14H,5-9H2,1-4H3,(H2,18,19).
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate?
[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate has a molecular weight of 327.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] carbamate is sourced from PubChem (CID 14988921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).