(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

C17H30O4 — CID 130388308

IUPAC(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCOC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC
InChIInChI=1S/C17H30O4/c1-11(2)6-7-13-16(3,21-13)15-14(19-5)12(18-4)8-9-17(15)10-20-17/h11-15H,6-10H2,1-5H3/t12?,13-,14?,15?,16?,17+/m1/s1
InChIKeySEBVAMXHYKLXGM-PXFIZVRLSA-N
MW298.42 g/mol
LogP2.79
Rot. Bonds6

About (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 130388308) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID130388308
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCOC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC
InChIInChI=1S/C17H30O4/c1-11(2)6-7-13-16(3,21-13)15-14(19-5)12(18-4)8-9-17(15)10-20-17/h11-15H,6-10H2,1-5H3/t12?,13-,14?,15?,16?,17+/m1/s1
InChIKeySEBVAMXHYKLXGM-PXFIZVRLSA-N
XLogP2.79
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The IUPAC name of (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 130388308) is (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is COC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC.
What is the InChIKey of (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is SEBVAMXHYKLXGM-PXFIZVRLSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(2)6-7-13-16(3,21-13)15-14(19-5)12(18-4)8-9-17(15)10-20-17/h11-15H,6-10H2,1-5H3/t12?,13-,14?,15?,16?,17+/m1/s1.
What are the key properties of (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 298.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 130388308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).