9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

C18H26O3 — CID 118113177

IUPAC9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC1(C)COC2(CCC(O)(Cc3ccccc3)CC2)OC1
InChIInChI=1S/C18H26O3/c1-16(2)13-20-18(21-14-16)10-8-17(19,9-11-18)12-15-6-4-3-5-7-15/h3-7,19H,8-14H2,1-2H3
InChIKeyWCLIIAAACDXLER-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.30
Rot. Bonds2

About 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol

9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (PubChem CID 118113177) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
PubChem CID118113177
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
SMILESCC1(C)COC2(CCC(O)(Cc3ccccc3)CC2)OC1
InChIInChI=1S/C18H26O3/c1-16(2)13-20-18(21-14-16)10-8-17(19,9-11-18)12-15-6-4-3-5-7-15/h3-7,19H,8-14H2,1-2H3
InChIKeyWCLIIAAACDXLER-UHFFFAOYSA-N
XLogP3.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol (CID 118113177) is 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is CC1(C)COC2(CCC(O)(Cc3ccccc3)CC2)OC1.
What is the InChIKey of 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is WCLIIAAACDXLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-16(2)13-20-18(21-14-16)10-8-17(19,9-11-18)12-15-6-4-3-5-7-15/h3-7,19H,8-14H2,1-2H3.
What are the key properties of 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol?
9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 290.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 118113177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).