5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one

C20H26O4 — CID 3422024

IUPAC5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
SMILESCC12CC=C3C(CCC45CC6(CCC34O5)OCCO6)C1CCC2=O
InChIInChI=1S/C20H26O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14H,2-4,6-12H2,1H3
InChIKeyBAMMJXIMVWLRCU-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.15
Rot. Bonds

About 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one

5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one (PubChem CID 3422024) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one.

Molecular Properties

Compound Name5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
PubChem CID3422024
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
SMILESCC12CC=C3C(CCC45CC6(CCC34O5)OCCO6)C1CCC2=O
InChIInChI=1S/C20H26O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14H,2-4,6-12H2,1H3
InChIKeyBAMMJXIMVWLRCU-UHFFFAOYSA-N
XLogP3.15
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.15
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
[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate
CID 162969086
3,3,17,17-Bis(ethylenedioxy)-5,10-oxidoestr-9(11)-ene
CID 171418
(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
(5'S,6'R)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 58160484
(1'R,5'S,6'R,13'R)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 60124623
(5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 87208692
(1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 87601205
(5'S,6'R,13'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 88877116
[(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
methyl (2Z)-2-[(1'S,2'R,7'R,9'S,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-ylidene]acetate
CID 134990529
(6'R)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 11221329

Frequently Asked Questions

What is the IUPAC name of 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
The IUPAC name of 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) is 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one.
What is the SMILES notation for 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
The canonical SMILES for 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one is CC12CC=C3C(CCC45CC6(CCC34O5)OCCO6)C1CCC2=O.
What is the InChIKey of 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
The InChIKey is BAMMJXIMVWLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14H,2-4,6-12H2,1H3.
What are the key properties of 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one has a molecular weight of 330.42 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one is sourced from PubChem (CID 3422024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).