(3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane

C17H28O3 — CID 126591451

IUPAC(3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane
SMILESC=C1CC[C@]2(CO2)[C@@H](C(C)(C)OCC=C(C)C)[C@@H]1OC
InChIInChI=1S/C17H28O3/c1-12(2)8-10-19-16(4,5)15-14(18-6)13(3)7-9-17(15)11-20-17/h8,14-15H,3,7,9-11H2,1-2,4-6H3/t14-,15-,17+/m1/s1
InChIKeyLMPZVGAIEXKWGC-INMHGKMJSA-N
MW280.41 g/mol
LogP3.50
Rot. Bonds5

About (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane

(3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane (PubChem CID 126591451) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane
PubChem CID126591451
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane
SMILESC=C1CC[C@]2(CO2)[C@@H](C(C)(C)OCC=C(C)C)[C@@H]1OC
InChIInChI=1S/C17H28O3/c1-12(2)8-10-19-16(4,5)15-14(18-6)13(3)7-9-17(15)11-20-17/h8,14-15H,3,7,9-11H2,1-2,4-6H3/t14-,15-,17+/m1/s1
InChIKeyLMPZVGAIEXKWGC-INMHGKMJSA-N
XLogP3.50
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane (CID 126591451) is (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane is C=C1CC[C@]2(CO2)[C@@H](C(C)(C)OCC=C(C)C)[C@@H]1OC.
What is the InChIKey of (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane?
The InChIKey is LMPZVGAIEXKWGC-INMHGKMJSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(2)8-10-19-16(4,5)15-14(18-6)13(3)7-9-17(15)11-20-17/h8,14-15H,3,7,9-11H2,1-2,4-6H3/t14-,15-,17+/m1/s1.
What are the key properties of (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane?
(3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane has a molecular weight of 280.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-methylidene-1-oxaspiro[2.5]octane is sourced from PubChem (CID 126591451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).