1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane

C28H38O7 — CID 159456083

IUPAC1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane
SMILESOC1CCC2(CC1)OCCO2.Oc1ccccc1.c1ccc(OC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H18O3.C8H14O3.C6H6O/c1-2-4-12(5-3-1)17-13-6-8-14(9-7-13)15-10-11-16-14;9-7-1-3-8(4-2-7)10-5-6-11-8;7-6-4-2-1-3-5-6/h1-5,13H,6-11H2;7,9H,1-6H2;1-5,7H
InChIKeyLTZIDTJCCQAVFR-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.81
Rot. Bonds2

About 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane

1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane (PubChem CID 159456083) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane
PubChem CID159456083
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane
SMILESOC1CCC2(CC1)OCCO2.Oc1ccccc1.c1ccc(OC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H18O3.C8H14O3.C6H6O/c1-2-4-12(5-3-1)17-13-6-8-14(9-7-13)15-10-11-16-14;9-7-1-3-8(4-2-7)10-5-6-11-8;7-6-4-2-1-3-5-6/h1-5,13H,6-11H2;7,9H,1-6H2;1-5,7H
InChIKeyLTZIDTJCCQAVFR-UHFFFAOYSA-N
XLogP4.81
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane (CID 159456083) is 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane is OC1CCC2(CC1)OCCO2.Oc1ccccc1.c1ccc(OC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane?
The InChIKey is LTZIDTJCCQAVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3.C8H14O3.C6H6O/c1-2-4-12(5-3-1)17-13-6-8-14(9-7-13)15-10-11-16-14;9-7-1-3-8(4-2-7)10-5-6-11-8;7-6-4-2-1-3-5-6/h1-5,13H,6-11H2;7,9H,1-6H2;1-5,7H.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane?
1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane has a molecular weight of 486.61 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-ol;phenol;8-phenoxy-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 159456083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).