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

C17H26O5 — CID 134270849

IUPAC(3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCOC1(OC)C(=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C17H26O5/c1-11(2)6-7-13-15(3,22-13)14-16(10-21-16)9-8-12(18)17(14,19-4)20-5/h6,13-14H,7-10H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyDVCGDBPXQXLYRX-WCVJEAGWSA-N
MW310.39 g/mol
LogP2.24
Rot. Bonds5

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

(3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 134270849) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3R,4S)-5,5-dimethoxy-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)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID134270849
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCOC1(OC)C(=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C17H26O5/c1-11(2)6-7-13-15(3,22-13)14-16(10-21-16)9-8-12(18)17(14,19-4)20-5/h6,13-14H,7-10H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyDVCGDBPXQXLYRX-WCVJEAGWSA-N
XLogP2.24
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S)-5,5-dimethoxy-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)-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
(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)-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
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
(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,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 138719822
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5,5-dimethoxy-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)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (CID 134270849) is (3R,4S)-5,5-dimethoxy-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)-5,5-dimethoxy-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)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is COC1(OC)C(=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is DVCGDBPXQXLYRX-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)6-7-13-15(3,22-13)14-16(10-21-16)9-8-12(18)17(14,19-4)20-5/h6,13-14H,7-10H2,1-5H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
(3R,4S)-5,5-dimethoxy-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 310.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5,5-dimethoxy-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 134270849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).