benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C17H22O5 — CID 118435834

IUPACbenzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)C1(CO)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O5/c18-13-16(6-8-17(9-7-16)21-10-11-22-17)15(19)20-12-14-4-2-1-3-5-14/h1-5,18H,6-13H2
InChIKeyKFOSYNZNRQJBOH-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.03
Rot. Bonds4

About benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 118435834) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID118435834
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namebenzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCc1ccccc1)C1(CO)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O5/c18-13-16(6-8-17(9-7-16)21-10-11-22-17)15(19)20-12-14-4-2-1-3-5-14/h1-5,18H,6-13H2
InChIKeyKFOSYNZNRQJBOH-UHFFFAOYSA-N
XLogP2.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 118435834) is benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is O=C(OCc1ccccc1)C1(CO)CCC2(CC1)OCCO2.
What is the InChIKey of benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is KFOSYNZNRQJBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c18-13-16(6-8-17(9-7-16)21-10-11-22-17)15(19)20-12-14-4-2-1-3-5-14/h1-5,18H,6-13H2.
What are the key properties of benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 118435834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).