7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one

C19H26O4 — CID 134216232

IUPAC7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one
SMILESCc1c(C)c(C)c(OC2CC3(CCC2=O)OCCO3)c(C)c1C
InChIInChI=1S/C19H26O4/c1-11-12(2)14(4)18(15(5)13(11)3)23-17-10-19(7-6-16(17)20)21-8-9-22-19/h17H,6-10H2,1-5H3
InChIKeySPWWDVAJSIHVPR-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.47
Rot. Bonds2

About 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one

7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 134216232) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID134216232
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one
SMILESCc1c(C)c(C)c(OC2CC3(CCC2=O)OCCO3)c(C)c1C
InChIInChI=1S/C19H26O4/c1-11-12(2)14(4)18(15(5)13(11)3)23-17-10-19(7-6-16(17)20)21-8-9-22-19/h17H,6-10H2,1-5H3
InChIKeySPWWDVAJSIHVPR-UHFFFAOYSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one (CID 134216232) is 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one is Cc1c(C)c(C)c(OC2CC3(CCC2=O)OCCO3)c(C)c1C.
What is the InChIKey of 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is SPWWDVAJSIHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-11-12(2)14(4)18(15(5)13(11)3)23-17-10-19(7-6-16(17)20)21-8-9-22-19/h17H,6-10H2,1-5H3.
What are the key properties of 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one?
7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 318.41 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,4,5,6-pentamethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 134216232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).