(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C17H23NO3 — CID 107502445

IUPAC(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCOCC3)C2)cc(C)n1
InChIInChI=1S/C17H23NO3/c1-12-9-15(10-13(2)18-12)16(19)14-3-6-21-17(11-14)4-7-20-8-5-17/h9-10,14H,3-8,11H2,1-2H3
InChIKeyRERRTPKVJVPKFP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.86
Rot. Bonds2

About (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 107502445) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID107502445
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCOCC3)C2)cc(C)n1
InChIInChI=1S/C17H23NO3/c1-12-9-15(10-13(2)18-12)16(19)14-3-6-21-17(11-14)4-7-20-8-5-17/h9-10,14H,3-8,11H2,1-2H3
InChIKeyRERRTPKVJVPKFP-UHFFFAOYSA-N
XLogP2.86
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
2,6-dioxaspiro[4.5]decan-9-yl-(6-methyl-3-pyridinyl)methanone
CID 105119165
(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909445
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(5-methylfuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787732
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 107502445) is (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is Cc1cc(C(=O)C2CCOC3(CCOCC3)C2)cc(C)n1.
What is the InChIKey of (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is RERRTPKVJVPKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-9-15(10-13(2)18-12)16(19)14-3-6-21-17(11-14)4-7-20-8-5-17/h9-10,14H,3-8,11H2,1-2H3.
What are the key properties of (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 107502445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).