5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one

C20H30O3 — CID 46212697

IUPAC5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
SMILESC=C1C(=O)CC2CC3OC3(C)CCC3OC3(C)CCC1C2(C)C
InChIInChI=1S/C20H30O3/c1-12-14-6-8-19(4)16(22-19)7-9-20(5)17(23-20)11-13(10-15(12)21)18(14,2)3/h13-14,16-17H,1,6-11H2,2-5H3
InChIKeyNQFJPRWQSYJXBY-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.05
Rot. Bonds

About 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one

5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one (PubChem CID 46212697) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one.

Molecular Properties

Compound Name5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
PubChem CID46212697
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
SMILESC=C1C(=O)CC2CC3OC3(C)CCC3OC3(C)CCC1C2(C)C
InChIInChI=1S/C20H30O3/c1-12-14-6-8-19(4)16(22-19)7-9-20(5)17(23-20)11-13(10-15(12)21)18(14,2)3/h13-14,16-17H,1,6-11H2,2-5H3
InChIKeyNQFJPRWQSYJXBY-UHFFFAOYSA-N
XLogP4.05
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The IUPAC name of 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one (CID 46212697) is 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one.
What is the SMILES notation for 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The canonical SMILES for 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one is C=C1C(=O)CC2CC3OC3(C)CCC3OC3(C)CCC1C2(C)C.
What is the InChIKey of 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The InChIKey is NQFJPRWQSYJXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-14-6-8-19(4)16(22-19)7-9-20(5)17(23-20)11-13(10-15(12)21)18(14,2)3/h13-14,16-17H,1,6-11H2,2-5H3.
What are the key properties of 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one has a molecular weight of 318.46 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one is sourced from PubChem (CID 46212697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).