2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol

C15H22O4 — CID 102246913

IUPAC2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol
SMILESOCC[C@H]1O[C@H]1[C@@H]1[C@H]([C@@H]2O[C@@H]2CCO)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H22O4/c16-5-3-10-14(18-10)12-8-1-2-9(7-8)13(12)15-11(19-15)4-6-17/h1-2,8-17H,3-7H2/t8-,9+,10-,11-,12+,13-,14-,15-/m1/s1
InChIKeyMDZDLHXJJOHOEE-VVWCXJRCSA-N
MW266.34 g/mol
LogP0.72
Rot. Bonds6

About 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol

2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol (PubChem CID 102246913) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol
PubChem CID102246913
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol
SMILESOCC[C@H]1O[C@H]1[C@@H]1[C@H]([C@@H]2O[C@@H]2CCO)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H22O4/c16-5-3-10-14(18-10)12-8-1-2-9(7-8)13(12)15-11(19-15)4-6-17/h1-2,8-17H,3-7H2/t8-,9+,10-,11-,12+,13-,14-,15-/m1/s1
InChIKeyMDZDLHXJJOHOEE-VVWCXJRCSA-N
XLogP0.72
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.72
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 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol with MolForge

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Related Compounds

tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
5-(11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl)pentanoic acid
CID 141353375
(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene
CID 14017883
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
CID 100957910
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
(7R)-3-(hydroxymethyl)-4-oxatricyclo[6.2.1.02,7]undec-9-en-6-one
CID 177108773
2-(2-hydroxyethyl)oxetan-3-ol
CID 118010510
[(1S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 23555960
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 101175778
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol?
The IUPAC name of 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol (CID 102246913) is 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol is OCC[C@H]1O[C@H]1[C@@H]1[C@H]([C@@H]2O[C@@H]2CCO)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol?
The InChIKey is MDZDLHXJJOHOEE-VVWCXJRCSA-N. The full InChI is InChI=1S/C15H22O4/c16-5-3-10-14(18-10)12-8-1-2-9(7-8)13(12)15-11(19-15)4-6-17/h1-2,8-17H,3-7H2/t8-,9+,10-,11-,12+,13-,14-,15-/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol?
2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol has a molecular weight of 266.34 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[(1S,2S,3R,4R)-3-[(2S,3R)-3-(2-hydroxyethyl)oxiran-2-yl]-2-bicyclo[2.2.1]hept-5-enyl]oxiran-2-yl]ethanol is sourced from PubChem (CID 102246913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).