(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

C17H26O4 — CID 158517116

IUPAC(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)C(C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C17H26O4/c1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17/h6,11-12,14-15H,7-9H2,1-5H3/t11?,12-,14-,15-,16+,17+/m1/s1
InChIKeyHLTMLQPPBLNDMN-CXSHEZEGSA-N
MW294.39 g/mol
LogP2.51
Rot. Bonds4

About (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 158517116) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID158517116
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)C(C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C17H26O4/c1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17/h6,11-12,14-15H,7-9H2,1-5H3/t11?,12-,14-,15-,16+,17+/m1/s1
InChIKeyHLTMLQPPBLNDMN-CXSHEZEGSA-N
XLogP2.51
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one with MolForge

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Related Compounds

(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 126591465
(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,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 157205009
5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 123432904
(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 157190183
(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
(2Z)-2-[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetic acid
CID 88930947
(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one
CID 88930924
(3S,7S,8S)-7-methoxy-4-methyl-8-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 158429534
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (CID 158517116) is (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is CO[C@@H]1C(=O)C(C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is HLTMLQPPBLNDMN-CXSHEZEGSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17/h6,11-12,14-15H,7-9H2,1-5H3/t11?,12-,14-,15-,16+,17+/m1/s1.
What are the key properties of (3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one has a molecular weight of 294.39 g/mol, XLogP of 2.51, 4 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-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 158517116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).