3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane

C16H22O3 — CID 71453915

IUPAC3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane
SMILESCOC1(Cc2ccccc2)CC2(CCCCC2)OO1
InChIInChI=1S/C16H22O3/c1-17-16(12-14-8-4-2-5-9-14)13-15(18-19-16)10-6-3-7-11-15/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeySHMUUDNMAWESDP-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.63
Rot. Bonds3

About 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane

3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane (PubChem CID 71453915) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane
PubChem CID71453915
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane
SMILESCOC1(Cc2ccccc2)CC2(CCCCC2)OO1
InChIInChI=1S/C16H22O3/c1-17-16(12-14-8-4-2-5-9-14)13-15(18-19-16)10-6-3-7-11-15/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeySHMUUDNMAWESDP-UHFFFAOYSA-N
XLogP3.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane?
The IUPAC name of 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane (CID 71453915) is 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane.
What is the SMILES notation for 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane?
The canonical SMILES for 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane is COC1(Cc2ccccc2)CC2(CCCCC2)OO1.
What is the InChIKey of 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane?
The InChIKey is SHMUUDNMAWESDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-17-16(12-14-8-4-2-5-9-14)13-15(18-19-16)10-6-3-7-11-15/h2,4-5,8-9H,3,6-7,10-13H2,1H3.
What are the key properties of 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane?
3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane has a molecular weight of 262.35 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane is sourced from PubChem (CID 71453915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).