5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene

C20H32O3 — CID 5250430

IUPAC5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
SMILESCC(C)C1C=CC2(C)OC2CC2OC2(C)CCC2OC2(C)CC1
InChIInChI=1S/C20H32O3/c1-13(2)14-6-9-18(3)15(21-18)8-11-20(5)17(23-20)12-16-19(4,22-16)10-7-14/h7,10,13-17H,6,8-9,11-12H2,1-5H3
InChIKeyJVANETUOFFMMFQ-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.25
Rot. Bonds1

About 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene

5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene (PubChem CID 5250430) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene.

Molecular Properties

Compound Name5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
PubChem CID5250430
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
SMILESCC(C)C1C=CC2(C)OC2CC2OC2(C)CCC2OC2(C)CC1
InChIInChI=1S/C20H32O3/c1-13(2)14-6-9-18(3)15(21-18)8-11-20(5)17(23-20)12-16-19(4,22-16)10-7-14/h7,10,13-17H,6,8-9,11-12H2,1-5H3
InChIKeyJVANETUOFFMMFQ-UHFFFAOYSA-N
XLogP4.25
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene?
The IUPAC name of 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene (CID 5250430) is 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene.
What is the SMILES notation for 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene?
The canonical SMILES for 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene is CC(C)C1C=CC2(C)OC2CC2OC2(C)CCC2OC2(C)CC1.
What is the InChIKey of 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene?
The InChIKey is JVANETUOFFMMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)14-6-9-18(3)15(21-18)8-11-20(5)17(23-20)12-16-19(4,22-16)10-7-14/h7,10,13-17H,6,8-9,11-12H2,1-5H3.
What are the key properties of 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene?
5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene has a molecular weight of 320.47 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene is sourced from PubChem (CID 5250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).