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

C15H22O4 — CID 101396372

IUPAC(3R,4S,5S)-5-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCC(C)=CC[C@H]1O[C@]1(C)[C@H]1[C@H](O)C(=O)CC[C@]12CO2
InChIInChI=1S/C15H22O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,11-13,17H,5-8H2,1-3H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyDSGRZHOZFJPOFL-ZSAUSMIDSA-N
MW266.34 g/mol
LogP1.61
Rot. Bonds3

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

(3R,4S,5S)-5-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 101396372) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,4S,5S)-5-hydroxy-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-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID101396372
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,4S,5S)-5-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCC(C)=CC[C@H]1O[C@]1(C)[C@H]1[C@H](O)C(=O)CC[C@]12CO2
InChIInChI=1S/C15H22O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,11-13,17H,5-8H2,1-3H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyDSGRZHOZFJPOFL-ZSAUSMIDSA-N
XLogP1.61
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-hydroxy-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-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (CID 101396372) is (3R,4S,5S)-5-hydroxy-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-hydroxy-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-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is CC(C)=CC[C@H]1O[C@]1(C)[C@H]1[C@H](O)C(=O)CC[C@]12CO2.
What is the InChIKey of (3R,4S,5S)-5-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is DSGRZHOZFJPOFL-ZSAUSMIDSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,11-13,17H,5-8H2,1-3H3/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (3R,4S,5S)-5-hydroxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S)-5-hydroxy-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 266.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-hydroxy-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 101396372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).