(8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

C23H26O3 — CID 71527113

IUPAC(8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(C)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H26O3/c1-16-6-10-19(11-7-16)18(3)21-22(20-12-8-17(2)9-13-20)24-23(26-25-21)14-4-5-15-23/h6-13,21-22H,3-5,14-15H2,1-2H3/t21-,22-/m1/s1
InChIKeyMBYVZBQFDMNAMG-FGZHOGPDSA-N
MW350.46 g/mol
LogP5.68
Rot. Bonds3

About (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

(8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (PubChem CID 71527113) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name(8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
PubChem CID71527113
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name(8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(C)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H26O3/c1-16-6-10-19(11-7-16)18(3)21-22(20-12-8-17(2)9-13-20)24-23(26-25-21)14-4-5-15-23/h6-13,21-22H,3-5,14-15H2,1-2H3/t21-,22-/m1/s1
InChIKeyMBYVZBQFDMNAMG-FGZHOGPDSA-N
XLogP5.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (CID 71527113) is (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is C=C(c1ccc(C)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is MBYVZBQFDMNAMG-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H26O3/c1-16-6-10-19(11-7-16)18(3)21-22(20-12-8-17(2)9-13-20)24-23(26-25-21)14-4-5-15-23/h6-13,21-22H,3-5,14-15H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
(8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 350.46 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 71527113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).