[4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate

C21H20O8 — CID 153268140

IUPAC[4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate
SMILESO=C(OCC1CO1)Oc1ccc(Cc2ccc(OC(=O)OCC3CO3)cc2)cc1
InChIInChI=1S/C21H20O8/c22-20(26-12-18-10-24-18)28-16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)29-21(23)27-13-19-11-25-19/h1-8,18-19H,9-13H2
InChIKeyWWOYFEBLYSXORR-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.11
Rot. Bonds8

About [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate

[4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate (PubChem CID 153268140) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate.

Molecular Properties

Compound Name[4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate
PubChem CID153268140
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name[4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate
SMILESO=C(OCC1CO1)Oc1ccc(Cc2ccc(OC(=O)OCC3CO3)cc2)cc1
InChIInChI=1S/C21H20O8/c22-20(26-12-18-10-24-18)28-16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)29-21(23)27-13-19-11-25-19/h1-8,18-19H,9-13H2
InChIKeyWWOYFEBLYSXORR-UHFFFAOYSA-N
XLogP3.11
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(oxiran-2-ylmethyl) carbonate
CID 13170402
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
oxiran-2-ylmethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
CID 174203610
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
2-[[4-[[4-[[4-(oxiran-2-ylmethoxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxymethyl]oxirane
CID 146491565
2-[[4-[[3-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134221521
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate?
The IUPAC name of [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate (CID 153268140) is [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate.
What is the SMILES notation for [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate?
The canonical SMILES for [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate is O=C(OCC1CO1)Oc1ccc(Cc2ccc(OC(=O)OCC3CO3)cc2)cc1.
What is the InChIKey of [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate?
The InChIKey is WWOYFEBLYSXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c22-20(26-12-18-10-24-18)28-16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)29-21(23)27-13-19-11-25-19/h1-8,18-19H,9-13H2.
What are the key properties of [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate?
[4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate has a molecular weight of 400.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(oxiran-2-ylmethoxycarbonyloxy)phenyl]methyl]phenyl] oxiran-2-ylmethyl carbonate is sourced from PubChem (CID 153268140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).