oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate

C30H40O12 — CID 87387868

IUPACoxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate
SMILESO=C(CC12CC3(CC(=O)OCC4CO4)CC(CC(=O)OCC4CO4)(C1)CC(CC(=O)OCC1CO1)(C2)C3)OCC1CO1
InChIInChI=1S/C30H40O12/c31-23(39-9-19-5-35-19)1-27-13-28(2-24(32)40-10-20-6-36-20)16-29(14-27,3-25(33)41-11-21-7-37-21)18-30(15-27,17-28)4-26(34)42-12-22-8-38-22/h19-22H,1-18H2
InChIKeyXUBQGQHQEBJRHS-UHFFFAOYSA-N
MW592.64 g/mol
LogP1.64
Rot. Bonds16

About oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate

oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate (PubChem CID 87387868) has the molecular formula C30H40O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate
PubChem CID87387868
Molecular FormulaC30H40O12
Molecular Weight592.64 g/mol
Exact Mass592.25
IUPAC Nameoxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate
SMILESO=C(CC12CC3(CC(=O)OCC4CO4)CC(CC(=O)OCC4CO4)(C1)CC(CC(=O)OCC1CO1)(C2)C3)OCC1CO1
InChIInChI=1S/C30H40O12/c31-23(39-9-19-5-35-19)1-27-13-28(2-24(32)40-10-20-6-36-20)16-29(14-27,3-25(33)41-11-21-7-37-21)18-30(15-27,17-28)4-26(34)42-12-22-8-38-22/h19-22H,1-18H2
InChIKeyXUBQGQHQEBJRHS-UHFFFAOYSA-N
XLogP1.64
TPSA155.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate?
The IUPAC name of oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate (CID 87387868) is oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate.
What is the SMILES notation for oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate?
The canonical SMILES for oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate is O=C(CC12CC3(CC(=O)OCC4CO4)CC(CC(=O)OCC4CO4)(C1)CC(CC(=O)OCC1CO1)(C2)C3)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate?
The InChIKey is XUBQGQHQEBJRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O12/c31-23(39-9-19-5-35-19)1-27-13-28(2-24(32)40-10-20-6-36-20)16-29(14-27,3-25(33)41-11-21-7-37-21)18-30(15-27,17-28)4-26(34)42-12-22-8-38-22/h19-22H,1-18H2.
What are the key properties of oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate?
oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate has a molecular weight of 592.64 g/mol, XLogP of 1.64, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate is sourced from PubChem (CID 87387868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).