(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

C17H24O4 — CID 158429534

IUPAC(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
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/C17H24O4/c1-10(2)6-7-13-16(4,21-13)15-14(19-5)12(18)8-11(3)17(15)9-20-17/h6,8,13-15H,7,9H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyFPDOJRPCSKSPEY-WRQOLXDDSA-N
MW292.38 g/mol
LogP2.43
Rot. Bonds4

About (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

(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 (PubChem CID 158429534) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158429534
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(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
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/C17H24O4/c1-10(2)6-7-13-16(4,21-13)15-14(19-5)12(18)8-11(3)17(15)9-20-17/h6,8,13-15H,7,9H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyFPDOJRPCSKSPEY-WRQOLXDDSA-N
XLogP2.43
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.43
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 (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 with MolForge

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Launch Full Analysis

Related Compounds

7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 123418814
7-methoxy-4-methyl-8-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 123405007
(3R,4S,5S)-7-deuterio-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-7-en-6-one
CID 160822746
(3S,7S,8S)-7-methoxy-4-methyl-8-[(3R)-2-methyl-3-(4,4,4-trifluoro-3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 88931508
(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-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 158517116
(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,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
ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate
CID 159872697
(1R,2S,3S,4R)-1,4-dihydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1-carbaldehyde
CID 11120072

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is FPDOJRPCSKSPEY-WRQOLXDDSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)6-7-13-16(4,21-13)15-14(19-5)12(18)8-11(3)17(15)9-20-17/h6,8,13-15H,7,9H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 292.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158429534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).