(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

C17H30O3 — CID 23522989

IUPAC(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@H]1C[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C17H30O3/c1-11(2)6-7-14-16(4,20-14)15-13(18-5)8-12(3)9-17(15)10-19-17/h11-15H,6-10H2,1-5H3/t12-,13+,14-,15-,16+,17+/m1/s1
InChIKeyODPSBKAGCIRLTD-NEMWNAMBSA-N
MW282.42 g/mol
LogP3.41
Rot. Bonds5

About (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 23522989) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID23522989
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@H]1C[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C17H30O3/c1-11(2)6-7-14-16(4,20-14)15-13(18-5)8-12(3)9-17(15)10-19-17/h11-15H,6-10H2,1-5H3/t12-,13+,14-,15-,16+,17+/m1/s1
InChIKeyODPSBKAGCIRLTD-NEMWNAMBSA-N
XLogP3.41
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 23522989) is (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is CO[C@H]1C[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCC(C)C.
What is the InChIKey of (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is ODPSBKAGCIRLTD-NEMWNAMBSA-N. The full InChI is InChI=1S/C17H30O3/c1-11(2)6-7-14-16(4,20-14)15-13(18-5)8-12(3)9-17(15)10-19-17/h11-15H,6-10H2,1-5H3/t12-,13+,14-,15-,16+,17+/m1/s1.
What are the key properties of (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 282.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 23522989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).