8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

C17H22O5 — CID 157424143

IUPAC8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1(COCc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O5/c18-15(19)16(13-20-12-14-4-2-1-3-5-14)6-8-17(9-7-16)21-10-11-22-17/h1-5H,6-13H2,(H,18,19)
InChIKeyBPTLIGJYIWNRJP-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.59
Rot. Bonds5

About 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (PubChem CID 157424143) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
PubChem CID157424143
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1(COCc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O5/c18-15(19)16(13-20-12-14-4-2-1-3-5-14)6-8-17(9-7-16)21-10-11-22-17/h1-5H,6-13H2,(H,18,19)
InChIKeyBPTLIGJYIWNRJP-UHFFFAOYSA-N
XLogP2.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
1-[8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 144944742
benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane
CID 144944598
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
3-ethyl-1,4-dioxo-8-(phenylmethoxymethyl)spiro[4.5]decane-8-carboxylic acid
CID 141361078
1-(2-hydroxy-3-phenylmethoxypropyl)cyclopropane-1-carboxylic acid
CID 79425525
1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
CID 167497503
8-(2-phenylmethoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 70007611
8-(2-phenylmethoxyethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 130536954
4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid
CID 79422847
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511

Frequently Asked Questions

What is the IUPAC name of 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (CID 157424143) is 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is O=C(O)C1(COCc2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is BPTLIGJYIWNRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c18-15(19)16(13-20-12-14-4-2-1-3-5-14)6-8-17(9-7-16)21-10-11-22-17/h1-5H,6-13H2,(H,18,19).
What are the key properties of 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 157424143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).