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

C16H26O3 — CID 138719822

IUPAC(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@@H]1CCC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C16H26O3/c1-11(2)7-8-13-15(3,19-13)14-12(17-4)6-5-9-16(14)10-18-16/h7,12-14H,5-6,8-10H2,1-4H3/t12-,13?,14-,15+,16+/m1/s1
InChIKeyLJHXAOXICVAKRH-SDKNFDLMSA-N
MW266.38 g/mol
LogP3.08
Rot. Bonds4

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

(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 138719822) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID138719822
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCO[C@@H]1CCC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C16H26O3/c1-11(2)7-8-13-15(3,19-13)14-12(17-4)6-5-9-16(14)10-18-16/h7,12-14H,5-6,8-10H2,1-4H3/t12-,13?,14-,15+,16+/m1/s1
InChIKeyLJHXAOXICVAKRH-SDKNFDLMSA-N
XLogP3.08
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.08
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,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 138719822) is (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is CO[C@@H]1CCC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C.
What is the InChIKey of (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is LJHXAOXICVAKRH-SDKNFDLMSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)7-8-13-15(3,19-13)14-12(17-4)6-5-9-16(14)10-18-16/h7,12-14H,5-6,8-10H2,1-4H3/t12-,13?,14-,15+,16+/m1/s1.
What are the key properties of (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 266.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 138719822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).