8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one

C15H18O3 — CID 135087001

IUPAC8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESCc1cccc(C2CCC3(CC2=O)OCCO3)c1
InChIInChI=1S/C15H18O3/c1-11-3-2-4-12(9-11)13-5-6-15(10-14(13)16)17-7-8-18-15/h2-4,9,13H,5-8,10H2,1H3
InChIKeyGPVKLRMUWJCFJL-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds1

About 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one

8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one (PubChem CID 135087001) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
PubChem CID135087001
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESCc1cccc(C2CCC3(CC2=O)OCCO3)c1
InChIInChI=1S/C15H18O3/c1-11-3-2-4-12(9-11)13-5-6-15(10-14(13)16)17-7-8-18-15/h2-4,9,13H,5-8,10H2,1H3
InChIKeyGPVKLRMUWJCFJL-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Phenyl-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 12230275
7-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 66859400
8-[4-(Trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decan-7-one
CID 135086929
(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde
CID 11969961
2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetaldehyde
CID 56954480
7-Phenyl-1,4-dioxaspiro[4.5]decan-8-one
CID 58075535
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate
CID 67511979
(1'S,4a'S,8a'S)-1'-methyl-4a'-phenylhexahydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalen]-5'(3'H)-one
CID 118291376
8-(2-Fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 59030519
8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 59030557
8-(2,5-Difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 118253054
(1'S,4a'S,8a'S)-4a'-(4-fluorophenyl)-1'-methylhexahydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalen]-5'(3'H)-one
CID 118291103

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
The IUPAC name of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one (CID 135087001) is 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one.
What is the SMILES notation for 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
The canonical SMILES for 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one is Cc1cccc(C2CCC3(CC2=O)OCCO3)c1.
What is the InChIKey of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
The InChIKey is GPVKLRMUWJCFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11-3-2-4-12(9-11)13-5-6-15(10-14(13)16)17-7-8-18-15/h2-4,9,13H,5-8,10H2,1H3.
What are the key properties of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one has a molecular weight of 246.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one is sourced from PubChem (CID 135087001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).