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

C15H24O4 — CID 163063636

IUPAC(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol
SMILESCC(C)=CC[C@H]1O[C@]1(C)[C@@H]1[C@H](O)[C@@H](O)CC[C@]12CO2
InChIInChI=1S/C15H24O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyXHJZPJUIAUGGML-RHTUOURWSA-N
MW268.35 g/mol
LogP1.40
Rot. Bonds3

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

(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol (PubChem CID 163063636) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol.

Molecular Properties

Compound Name(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol
PubChem CID163063636
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol
SMILESCC(C)=CC[C@H]1O[C@]1(C)[C@@H]1[C@H](O)[C@@H](O)CC[C@]12CO2
InChIInChI=1S/C15H24O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyXHJZPJUIAUGGML-RHTUOURWSA-N
XLogP1.40
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
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,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol with MolForge

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Launch Full Analysis

Related Compounds

Fumagillol
CID 222778
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] acetate
CID 44385027
(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
CID 51049447
4-(2-Methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro(2.5)octane-5,6-diol
CID 128394
(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 51049442
(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 133053849
(1R,2R,3R,4R)-1-[(1R)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4-methyl-cyclohexane-1,2,3,4-tetrol
CID 10613353
5-Demethoxyfumagillol
CID 46192947
4-(1,5-Dimethyl-1,2-epoxy-4-hexenyl)-5-methoxy-1-oxaspiro(2.5)octan-6-ol
CID 219089
(1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol
CID 127041839
(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
CID 10967106
(1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol
CID 100982287

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol?
The IUPAC name of (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol (CID 163063636) is (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol.
What is the SMILES notation for (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol?
The canonical SMILES for (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol is CC(C)=CC[C@H]1O[C@]1(C)[C@@H]1[C@H](O)[C@@H](O)CC[C@]12CO2.
What is the InChIKey of (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol?
The InChIKey is XHJZPJUIAUGGML-RHTUOURWSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11+,12+,13-,14-,15-/m0/s1.
What are the key properties of (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol?
(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol has a molecular weight of 268.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol is sourced from PubChem (CID 163063636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).