(5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate

C20H24O6 — CID 163103659

IUPAC(5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CC(C)=C2C(=O)C3OC3(C)C2C2OC(=O)C(C)C12
InChIInChI=1S/C20H24O6/c1-8(2)6-12(21)24-11-7-9(3)13-15(20(5)18(26-20)16(13)22)17-14(11)10(4)19(23)25-17/h6,10-11,14-15,17-18H,7H2,1-5H3
InChIKeyCFORTZTWTXKWFR-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.12
Rot. Bonds2

About (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate

(5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate (PubChem CID 163103659) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate
PubChem CID163103659
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CC(C)=C2C(=O)C3OC3(C)C2C2OC(=O)C(C)C12
InChIInChI=1S/C20H24O6/c1-8(2)6-12(21)24-11-7-9(3)13-15(20(5)18(26-20)16(13)22)17-14(11)10(4)19(23)25-17/h6,10-11,14-15,17-18H,7H2,1-5H3
InChIKeyCFORTZTWTXKWFR-UHFFFAOYSA-N
XLogP2.12
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate?
The IUPAC name of (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate (CID 163103659) is (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate?
The canonical SMILES for (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)OC1CC(C)=C2C(=O)C3OC3(C)C2C2OC(=O)C(C)C12.
What is the InChIKey of (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate?
The InChIKey is CFORTZTWTXKWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-8(2)6-12(21)24-11-7-9(3)13-15(20(5)18(26-20)16(13)22)17-14(11)10(4)19(23)25-17/h6,10-11,14-15,17-18H,7H2,1-5H3.
What are the key properties of (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate?
(5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 163103659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).