5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione

C17H22O5 — CID 134975386

IUPAC5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
SMILESCC1CCC(=O)CC2(OCCO2)C2C3C=CC(C3)C2C(=O)O1
InChIInChI=1S/C17H22O5/c1-10-2-5-13(18)9-17(20-6-7-21-17)15-12-4-3-11(8-12)14(15)16(19)22-10/h3-4,10-12,14-15H,2,5-9H2,1H3
InChIKeyOPWSQLFYCFXKNB-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.85
Rot. Bonds

About 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione

5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione (PubChem CID 134975386) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione.

Molecular Properties

Compound Name5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
PubChem CID134975386
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
SMILESCC1CCC(=O)CC2(OCCO2)C2C3C=CC(C3)C2C(=O)O1
InChIInChI=1S/C17H22O5/c1-10-2-5-13(18)9-17(20-6-7-21-17)15-12-4-3-11(8-12)14(15)16(19)22-10/h3-4,10-12,14-15H,2,5-9H2,1H3
InChIKeyOPWSQLFYCFXKNB-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,3aS,5aR,7R,8aR,8bS)-3-methoxy-3,4-dimethyl-8-oxo-3a,5a,6,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzofuran-7-carboxylate
CID 102072075
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
alpha-[Acetoxy(5-norbornen-2-yl)methyl]-gamma-butyrolactone
CID 18761072
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 18761073
(1-Ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 22456938
1,3-Dioxolan-4-ylmethyl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate
CID 22713060
1,3-Dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 23561036
1,3-Dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 23561040
1,3-Dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
CID 23561043
1,3-Dioxolan-4-ylmethyl 6-(2-bicyclo[2.2.1]hept-5-enyl)hexanoate
CID 23561049
1,3-Dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate
CID 23561052

Frequently Asked Questions

What is the IUPAC name of 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione?
The IUPAC name of 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione (CID 134975386) is 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione.
What is the SMILES notation for 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione?
The canonical SMILES for 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione is CC1CCC(=O)CC2(OCCO2)C2C3C=CC(C3)C2C(=O)O1.
What is the InChIKey of 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione?
The InChIKey is OPWSQLFYCFXKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-2-5-13(18)9-17(20-6-7-21-17)15-12-4-3-11(8-12)14(15)16(19)22-10/h3-4,10-12,14-15H,2,5-9H2,1H3.
What are the key properties of 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione?
5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione has a molecular weight of 306.36 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione is sourced from PubChem (CID 134975386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).