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

C18H32O4 — CID 134266997

IUPAC(3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCCOC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC
InChIInChI=1S/C18H32O4/c1-6-20-13-9-10-18(11-21-18)16(15(13)19-5)17(4)14(22-17)8-7-12(2)3/h12-16H,6-11H2,1-5H3/t13?,14-,15?,16?,17?,18+/m1/s1
InChIKeyRPBWCJHLISUYPO-SARKOLRYSA-N
MW312.45 g/mol
LogP3.18
Rot. Bonds7

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

(3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 134266997) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
PubChem CID134266997
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
SMILESCCOC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC
InChIInChI=1S/C18H32O4/c1-6-20-13-9-10-18(11-21-18)16(15(13)19-5)17(4)14(22-17)8-7-12(2)3/h12-16H,6-11H2,1-5H3/t13?,14-,15?,16?,17?,18+/m1/s1
InChIKeyRPBWCJHLISUYPO-SARKOLRYSA-N
XLogP3.18
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.18
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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Launch Full Analysis

Related Compounds

(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 130388308
5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 22661156
10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodecanoic acid
CID 88931317
methyl 6-amino-2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]hexanoate
CID 88870452
(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
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 126591630
methanol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate
CID 159237875
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 123460729
(3R)-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 89154743
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
CID 58680456

Frequently Asked Questions

What is the IUPAC name of (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The IUPAC name of (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 134266997) is (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is CCOC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CCC(C)C)C1OC.
What is the InChIKey of (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
The InChIKey is RPBWCJHLISUYPO-SARKOLRYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-20-13-9-10-18(11-21-18)16(15(13)19-5)17(4)14(22-17)8-7-12(2)3/h12-16H,6-11H2,1-5H3/t13?,14-,15?,16?,17?,18+/m1/s1.
What are the key properties of (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?
(3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 312.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 134266997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).