(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

C16H22O3S — CID 115787276

IUPAC(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESCOc1ccsc1C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H22O3S/c1-18-13-6-10-20-15(13)14(17)12-5-9-19-16(11-12)7-3-2-4-8-16/h6,10,12H,2-5,7-9,11H2,1H3
InChIKeyIJPZHXUPXXZFOT-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.07
Rot. Bonds3

About (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115787276) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115787276
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESCOc1ccsc1C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H22O3S/c1-18-13-6-10-20-15(13)14(17)12-5-9-19-16(11-12)7-3-2-4-8-16/h6,10,12H,2-5,7-9,11H2,1H3
InChIKeyIJPZHXUPXXZFOT-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787271
cyclooctyl-(3-methoxythiophen-2-yl)methanone
CID 81118417
(4-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913550
(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784618
(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 115787851
(3-methoxythiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824833
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787374
(2-methyl-1,3-thiazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 105119078
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
6-oxaspiro[4.5]decan-9-yl(pyridin-4-yl)methanone
CID 79912789
(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787795

Frequently Asked Questions

What is the IUPAC name of (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (CID 115787276) is (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is COc1ccsc1C(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is IJPZHXUPXXZFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-18-13-6-10-20-15(13)14(17)12-5-9-19-16(11-12)7-3-2-4-8-16/h6,10,12H,2-5,7-9,11H2,1H3.
What are the key properties of (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 294.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115787276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).