5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one

C20H28O3 — CID 162814856

IUPAC5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
SMILESC=C1C2=CCC(C)C1(C)CCC1(C)OC1CCC1(C)OC1C2=O
InChIInChI=1S/C20H28O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12,15,17H,2,6,8-11H2,1,3-5H3
InChIKeyRLGDFSBCUIFXDS-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.97
Rot. Bonds

About 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one

5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one (PubChem CID 162814856) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one.

Molecular Properties

Compound Name5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
PubChem CID162814856
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
SMILESC=C1C2=CCC(C)C1(C)CCC1(C)OC1CCC1(C)OC1C2=O
InChIInChI=1S/C20H28O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12,15,17H,2,6,8-11H2,1,3-5H3
InChIKeyRLGDFSBCUIFXDS-UHFFFAOYSA-N
XLogP3.97
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
CID 46197043
(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224744
(3S,5R,8E,12R,13R,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224745
(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 142891159
(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 10346984
(1R,4S,6R,10E,14S,16S,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704529
(1R,4S,6R,10E,14R,16R,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704349
(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one
CID 102580394
(1S,10R)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one
CID 129316957
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 46212697
4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-13-one
CID 123341921

Frequently Asked Questions

What is the IUPAC name of 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The IUPAC name of 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one (CID 162814856) is 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one.
What is the SMILES notation for 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The canonical SMILES for 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one is C=C1C2=CCC(C)C1(C)CCC1(C)OC1CCC1(C)OC1C2=O.
What is the InChIKey of 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The InChIKey is RLGDFSBCUIFXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12,15,17H,2,6,8-11H2,1,3-5H3.
What are the key properties of 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one is sourced from PubChem (CID 162814856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).