2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane

C23H28O4 — CID 118588060

IUPAC2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC1=CC(C(C)(C)c2ccc(OCC3CO3)cc2)=CC=C(OCC2CO2)C1
InChIInChI=1S/C23H28O4/c1-16-10-18(6-9-20(11-16)25-13-22-15-27-22)23(2,3)17-4-7-19(8-5-17)24-12-21-14-26-21/h4-10,21-22H,11-15H2,1-3H3
InChIKeyNLTVNKVKDCIRGC-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.32
Rot. Bonds8

About 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane

2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 118588060) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane
PubChem CID118588060
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC1=CC(C(C)(C)c2ccc(OCC3CO3)cc2)=CC=C(OCC2CO2)C1
InChIInChI=1S/C23H28O4/c1-16-10-18(6-9-20(11-16)25-13-22-15-27-22)23(2,3)17-4-7-19(8-5-17)24-12-21-14-26-21/h4-10,21-22H,11-15H2,1-3H3
InChIKeyNLTVNKVKDCIRGC-UHFFFAOYSA-N
XLogP4.32
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane (CID 118588060) is 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane is CC1=CC(C(C)(C)c2ccc(OCC3CO3)cc2)=CC=C(OCC2CO2)C1.
What is the InChIKey of 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
The InChIKey is NLTVNKVKDCIRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-16-10-18(6-9-20(11-16)25-13-22-15-27-22)23(2,3)17-4-7-19(8-5-17)24-12-21-14-26-21/h4-10,21-22H,11-15H2,1-3H3.
What are the key properties of 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 368.47 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[6-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-1,3,6-trien-1-yl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 118588060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).