methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate

C12H18O5 — CID 134474645

IUPACmethyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
SMILESCOC(=O)CC1CC(C=O)OC2(CCCC2)O1
InChIInChI=1S/C12H18O5/c1-15-11(14)7-9-6-10(8-13)17-12(16-9)4-2-3-5-12/h8-10H,2-7H2,1H3
InChIKeyVRHRSADGVMHILT-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.19
Rot. Bonds3

About methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate

methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate (PubChem CID 134474645) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
PubChem CID134474645
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
SMILESCOC(=O)CC1CC(C=O)OC2(CCCC2)O1
InChIInChI=1S/C12H18O5/c1-15-11(14)7-9-6-10(8-13)17-12(16-9)4-2-3-5-12/h8-10H,2-7H2,1H3
InChIKeyVRHRSADGVMHILT-UHFFFAOYSA-N
XLogP1.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 86623179
2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid
CID 54553066
methyl 2-[(1S,2S,6S,7R,9S)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 152875909
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
CID 10536024
methyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11253244
methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
CID 135242645
methyl 2-(2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl)acetate
CID 11019560
methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
CID 142548480
2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid
CID 15045142

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate?
The IUPAC name of methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate (CID 134474645) is methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate.
What is the SMILES notation for methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate?
The canonical SMILES for methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate is COC(=O)CC1CC(C=O)OC2(CCCC2)O1.
What is the InChIKey of methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate?
The InChIKey is VRHRSADGVMHILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-11(14)7-9-6-10(8-13)17-12(16-9)4-2-3-5-12/h8-10H,2-7H2,1H3.
What are the key properties of methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate?
methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate has a molecular weight of 242.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate is sourced from PubChem (CID 134474645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).