2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol

C22H34O3 — CID 171758185

IUPAC2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol
SMILESCC(C)(C)c1cc(C2OCC(CC3CC3)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H34O3/c1-21(2,3)17-10-16(11-18(19(17)23)22(4,5)6)20-24-12-15(13-25-20)9-14-7-8-14/h10-11,14-15,20,23H,7-9,12-13H2,1-6H3
InChIKeyGESWZIAWZJBQEK-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.45
Rot. Bonds3

About 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol

2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol (PubChem CID 171758185) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol
PubChem CID171758185
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol
SMILESCC(C)(C)c1cc(C2OCC(CC3CC3)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H34O3/c1-21(2,3)17-10-16(11-18(19(17)23)22(4,5)6)20-24-12-15(13-25-20)9-14-7-8-14/h10-11,14-15,20,23H,7-9,12-13H2,1-6H3
InChIKeyGESWZIAWZJBQEK-UHFFFAOYSA-N
XLogP5.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol (CID 171758185) is 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol is CC(C)(C)c1cc(C2OCC(CC3CC3)CO2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol?
The InChIKey is GESWZIAWZJBQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-21(2,3)17-10-16(11-18(19(17)23)22(4,5)6)20-24-12-15(13-25-20)9-14-7-8-14/h10-11,14-15,20,23H,7-9,12-13H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol?
2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol has a molecular weight of 346.51 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol is sourced from PubChem (CID 171758185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).