2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one

C21H30O4 — CID 142845279

IUPAC2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one
SMILESCC(C)C(=O)C1CC=C2C(CCC34CC5(CCC23O4)OCCO5)C1C
InChIInChI=1S/C21H30O4/c1-13(2)18(22)16-4-5-17-15(14(16)3)6-7-19-12-20(23-10-11-24-20)8-9-21(17,19)25-19/h5,13-16H,4,6-12H2,1-3H3
InChIKeyCDBVMNMQDVVKLV-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.64
Rot. Bonds2

About 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one

2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one (PubChem CID 142845279) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one
PubChem CID142845279
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one
SMILESCC(C)C(=O)C1CC=C2C(CCC34CC5(CCC23O4)OCCO5)C1C
InChIInChI=1S/C21H30O4/c1-13(2)18(22)16-4-5-17-15(14(16)3)6-7-19-12-20(23-10-11-24-20)8-9-21(17,19)25-19/h5,13-16H,4,6-12H2,1-3H3
InChIKeyCDBVMNMQDVVKLV-UHFFFAOYSA-N
XLogP3.64
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1'R,5'S,9'S,10'S,13'R)-5'-Methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 10735192
(1'R,5'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 88534346
[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate
CID 10477011
5'-Methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 3422024
5,10-Epoxy-5alpha,10alpha-estr-9(11)-ene-3,17-dione 3-(2,2-dimethylpropane-1,3-diyl) ketal
CID 10904793
[(1'R,5'S,6'R,9'S,10'S,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate
CID 12136713
5,5,5'-Trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396
(1'S,5'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340397
(1'R,5'R,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340398
(1'S,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340399
(1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13490874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one (CID 142845279) is 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one is CC(C)C(=O)C1CC=C2C(CCC34CC5(CCC23O4)OCCO5)C1C.
What is the InChIKey of 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one?
The InChIKey is CDBVMNMQDVVKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(2)18(22)16-4-5-17-15(14(16)3)6-7-19-12-20(23-10-11-24-20)8-9-21(17,19)25-19/h5,13-16H,4,6-12H2,1-3H3.
What are the key properties of 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one?
2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6'-methylspiro[1,3-dioxolane-2,12'-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-2-ene]-5'-yl)propan-1-one is sourced from PubChem (CID 142845279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).