2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane

C33H40O5 — CID 89180979

IUPAC2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane
SMILESCC1(C)OCC(COc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)cc2)O1
InChIInChI=1S/C33H40O5/c1-31(2,25-11-15-27(16-12-25)34-19-29-20-36-29)23-7-9-24(10-8-23)32(3,4)26-13-17-28(18-14-26)35-21-30-22-37-33(5,6)38-30/h7-18,29-30H,19-22H2,1-6H3
InChIKeyNDXTVFOJCBJKNW-UHFFFAOYSA-N
MW516.68 g/mol
LogP6.65
Rot. Bonds10

About 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane

2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane (PubChem CID 89180979) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane
PubChem CID89180979
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Name2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane
SMILESCC1(C)OCC(COc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)cc2)O1
InChIInChI=1S/C33H40O5/c1-31(2,25-11-15-27(16-12-25)34-19-29-20-36-29)23-7-9-24(10-8-23)32(3,4)26-13-17-28(18-14-26)35-21-30-22-37-33(5,6)38-30/h7-18,29-30H,19-22H2,1-6H3
InChIKeyNDXTVFOJCBJKNW-UHFFFAOYSA-N
XLogP6.65
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane (CID 89180979) is 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane is CC1(C)OCC(COc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)cc2)O1.
What is the InChIKey of 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane?
The InChIKey is NDXTVFOJCBJKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5/c1-31(2,25-11-15-27(16-12-25)34-19-29-20-36-29)23-7-9-24(10-8-23)32(3,4)26-13-17-28(18-14-26)35-21-30-22-37-33(5,6)38-30/h7-18,29-30H,19-22H2,1-6H3.
What are the key properties of 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane?
2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane has a molecular weight of 516.68 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane is sourced from PubChem (CID 89180979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).