13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one

C22H33FO3 — CID 123979173

IUPAC13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one
SMILESC=C1CCC(=O)CCC(C)C2CCC3(C)C(CC(F)C34OCCO4)C2C1
InChIInChI=1S/C22H33FO3/c1-14-4-6-16(24)7-5-15(2)17-8-9-21(3)19(18(17)12-14)13-20(23)22(21)25-10-11-26-22/h15,17-20H,1,4-13H2,2-3H3
InChIKeyKBOJSIXKZUXSDM-UHFFFAOYSA-N
MW364.50 g/mol
LogP4.85
Rot. Bonds

About 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one

13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one (PubChem CID 123979173) has the molecular formula C22H33FO3 and a molecular weight of 364.50 g/mol. Its IUPAC name is 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one.

Molecular Properties

Compound Name13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one
PubChem CID123979173
Molecular FormulaC22H33FO3
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one
SMILESC=C1CCC(=O)CCC(C)C2CCC3(C)C(CC(F)C34OCCO4)C2C1
InChIInChI=1S/C22H33FO3/c1-14-4-6-16(24)7-5-15(2)17-8-9-21(3)19(18(17)12-14)13-20(23)22(21)25-10-11-26-22/h15,17-20H,1,4-13H2,2-3H3
InChIKeyKBOJSIXKZUXSDM-UHFFFAOYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one?
The IUPAC name of 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one (CID 123979173) is 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one.
What is the SMILES notation for 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one?
The canonical SMILES for 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one is C=C1CCC(=O)CCC(C)C2CCC3(C)C(CC(F)C34OCCO4)C2C1.
What is the InChIKey of 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one?
The InChIKey is KBOJSIXKZUXSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO3/c1-14-4-6-16(24)7-5-15(2)17-8-9-21(3)19(18(17)12-14)13-20(23)22(21)25-10-11-26-22/h15,17-20H,1,4-13H2,2-3H3.
What are the key properties of 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one?
13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one has a molecular weight of 364.50 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13'-fluoro-2',15'-dimethyl-8'-methylidenespiro[1,3-dioxolane-2,14'-tricyclo[8.7.0.011,15]heptadecane]-5'-one is sourced from PubChem (CID 123979173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).