2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane

C33H38O6 — CID 89279977

IUPAC2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
SMILESCc1cc(Cc2cc(Cc3ccc(C)c(OCC4CO4)c3)c(C)c(OCC3CO3)c2)c(C)c(OCC2CO2)c1
InChIInChI=1S/C33H38O6/c1-20-7-26(22(3)32(8-20)38-18-29-15-35-29)10-25-11-27(23(4)33(13-25)39-19-30-16-36-30)9-24-6-5-21(2)31(12-24)37-17-28-14-34-28/h5-8,11-13,28-30H,9-10,14-19H2,1-4H3
InChIKeyQNLWCQLNXGUTGT-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.43
Rot. Bonds13

About 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane

2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane (PubChem CID 89279977) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
PubChem CID89279977
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
SMILESCc1cc(Cc2cc(Cc3ccc(C)c(OCC4CO4)c3)c(C)c(OCC3CO3)c2)c(C)c(OCC2CO2)c1
InChIInChI=1S/C33H38O6/c1-20-7-26(22(3)32(8-20)38-18-29-15-35-29)10-25-11-27(23(4)33(13-25)39-19-30-16-36-30)9-24-6-5-21(2)31(12-24)37-17-28-14-34-28/h5-8,11-13,28-30H,9-10,14-19H2,1-4H3
InChIKeyQNLWCQLNXGUTGT-UHFFFAOYSA-N
XLogP5.43
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane
CID 20578598
2-[[2,5-bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 54565634
6-methyl-4-(oxiran-2-ylmethoxy)-1H-indole
CID 20527563
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118
2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
CID 157341670
2,5-dimethyl-3-[[(2S)-oxiran-2-yl]methoxy]pyridine
CID 142614191
2-[[4-methyl-2,6-bis[[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]phenoxy]methyl]oxirane
CID 118360921
2-[[3-methyl-8-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxymethyl]oxirane
CID 139834073
3-[(2,5-dimethylphenoxy)methyl]oxetane
CID 116820130
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane (CID 89279977) is 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane is Cc1cc(Cc2cc(Cc3ccc(C)c(OCC4CO4)c3)c(C)c(OCC3CO3)c2)c(C)c(OCC2CO2)c1.
What is the InChIKey of 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
The InChIKey is QNLWCQLNXGUTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c1-20-7-26(22(3)32(8-20)38-18-29-15-35-29)10-25-11-27(23(4)33(13-25)39-19-30-16-36-30)9-24-6-5-21(2)31(12-24)37-17-28-14-34-28/h5-8,11-13,28-30H,9-10,14-19H2,1-4H3.
What are the key properties of 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane has a molecular weight of 530.66 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-3-[[4-methyl-3-[[4-methyl-3-(oxiran-2-ylmethoxy)phenyl]methyl]-5-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 89279977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).