3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane

C25H28O6 — CID 100959334

IUPAC3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESc1cc(C2CO2)ccc1CC1COC2(OC1)OCC(Cc1ccc(C3CO3)cc1)CO2
InChIInChI=1S/C25H28O6/c1-5-21(23-15-26-23)6-2-17(1)9-19-11-28-25(29-12-19)30-13-20(14-31-25)10-18-3-7-22(8-4-18)24-16-27-24/h1-8,19-20,23-24H,9-16H2
InChIKeyDSSGDFVRKSDSKT-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.55
Rot. Bonds6

About 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane

3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane (PubChem CID 100959334) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane
PubChem CID100959334
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane
SMILESc1cc(C2CO2)ccc1CC1COC2(OC1)OCC(Cc1ccc(C3CO3)cc1)CO2
InChIInChI=1S/C25H28O6/c1-5-21(23-15-26-23)6-2-17(1)9-19-11-28-25(29-12-19)30-13-20(14-31-25)10-18-3-7-22(8-4-18)24-16-27-24/h1-8,19-20,23-24H,9-16H2
InChIKeyDSSGDFVRKSDSKT-UHFFFAOYSA-N
XLogP3.55
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(2S)-oxiran-2-yl]phenyl]oxirane
CID 91864912
2-(4-ethylphenyl)oxirane
CID 10374595
2-[4-(bromomethyl)phenyl]oxirane
CID 91343317
(2R,5S)-2,5-bis(4-ethylphenyl)-1,4-dioxane
CID 22838647
(2R,5S)-2-(4-methylphenyl)-5-(4-propylphenyl)-1,4-dioxane
CID 54194992
2-[4-(oxiran-2-ylmethyl)phenyl]oxetane
CID 129309630
2-phenyloxirane
CID 7276
2-(4-cyclopenta-2,4-dien-1-ylphenyl)oxirane
CID 130210947
2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane
CID 146305547
(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane
CID 101402309
(2S)-2-(3,4-dimethylphenyl)oxirane
CID 40580634
ethane;2-phenyloxirane
CID 54171856

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane (CID 100959334) is 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane is c1cc(C2CO2)ccc1CC1COC2(OC1)OCC(Cc1ccc(C3CO3)cc1)CO2.
What is the InChIKey of 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
The InChIKey is DSSGDFVRKSDSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-5-21(23-15-26-23)6-2-17(1)9-19-11-28-25(29-12-19)30-13-20(14-31-25)10-18-3-7-22(8-4-18)24-16-27-24/h1-8,19-20,23-24H,9-16H2.
What are the key properties of 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane?
3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane has a molecular weight of 424.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[[4-(oxiran-2-yl)phenyl]methyl]-1,5,7,11-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 100959334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).