1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone

C17H22O4 — CID 144944742

IUPAC1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1(CO)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O4/c18-13-16(15(19)12-14-4-2-1-3-5-14)6-8-17(9-7-16)20-10-11-21-17/h1-5,18H,6-13H2
InChIKeyHQMXNSHJTJATHP-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.09
Rot. Bonds4

About 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone

1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone (PubChem CID 144944742) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone
PubChem CID144944742
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1(CO)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O4/c18-13-16(15(19)12-14-4-2-1-3-5-14)6-8-17(9-7-16)20-10-11-21-17/h1-5,18H,6-13H2
InChIKeyHQMXNSHJTJATHP-UHFFFAOYSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone with MolForge

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Related Compounds

8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
2-phenyl-1-(4-phenyloxan-4-yl)ethanone
CID 63082189
benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane
CID 144944598
N-benzyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3729330
1-oxaspiro[4.5]decane;2-phenylacetamide
CID 21117982
8-(2-phenylmethoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 70007611
8-[[2-(hydroxymethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 162442263
methyl 8-[(3-methoxyphenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 131709908
1,4-dioxaspiro[4.5]decane;phenylmethanamine
CID 143618966
(4-benzylpiperidin-1-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 108989730

Frequently Asked Questions

What is the IUPAC name of 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone?
The IUPAC name of 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone (CID 144944742) is 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone.
What is the SMILES notation for 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone?
The canonical SMILES for 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone is O=C(Cc1ccccc1)C1(CO)CCC2(CC1)OCCO2.
What is the InChIKey of 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone?
The InChIKey is HQMXNSHJTJATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c18-13-16(15(19)12-14-4-2-1-3-5-14)6-8-17(9-7-16)20-10-11-21-17/h1-5,18H,6-13H2.
What are the key properties of 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone?
1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone has a molecular weight of 290.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone is sourced from PubChem (CID 144944742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).