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

C16H26O4 — CID 126591630

IUPAC(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h10,12-14H,5-9H2,1-4H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyBAYDRTFAHNAKPZ-QCODTGAPSA-N
MW282.38 g/mol
LogP2.34
Rot. Bonds5

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

(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 126591630) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID126591630
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h10,12-14H,5-9H2,1-4H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyBAYDRTFAHNAKPZ-QCODTGAPSA-N
XLogP2.34
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one
CID 88930954
(3R)-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 54272200
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 11652055
(3R,4S,5S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;bis(2-[(2R,3R)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetic acid)
CID 160814629
7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 123405007
5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 22661156
(3R)-5,6-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 130388308
N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide
CID 126591775
(3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 134266997
(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-methyl-1-oxaspiro[2.5]octan-6-one
CID 138545463
(3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane
CID 88931380

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (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) is (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is CO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CCC(C)C.
What is the InChIKey of (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is BAYDRTFAHNAKPZ-QCODTGAPSA-N. The full InChI is InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h10,12-14H,5-9H2,1-4H3/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one has a molecular weight of 282.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 126591630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).