5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene

C21H28O2 — CID 10193233

IUPAC5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene
SMILESCC(C)=CCCC1(C)Oc2cc(C)cc3c2C2CC(CCC21)O3
InChIInChI=1S/C21H28O2/c1-13(2)6-5-9-21(4)17-8-7-15-12-16(17)20-18(22-15)10-14(3)11-19(20)23-21/h6,10-11,15-17H,5,7-9,12H2,1-4H3
InChIKeySZUYPQRIEWIXKW-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.54
Rot. Bonds3

About 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene

5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene (PubChem CID 10193233) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene.

Molecular Properties

Compound Name5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene
PubChem CID10193233
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene
SMILESCC(C)=CCCC1(C)Oc2cc(C)cc3c2C2CC(CCC21)O3
InChIInChI=1S/C21H28O2/c1-13(2)6-5-9-21(4)17-8-7-15-12-16(17)20-18(22-15)10-14(3)11-19(20)23-21/h6,10-11,15-17H,5,7-9,12H2,1-4H3
InChIKeySZUYPQRIEWIXKW-UHFFFAOYSA-N
XLogP5.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene?
The IUPAC name of 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene (CID 10193233) is 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene.
What is the SMILES notation for 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene?
The canonical SMILES for 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene is CC(C)=CCCC1(C)Oc2cc(C)cc3c2C2CC(CCC21)O3.
What is the InChIKey of 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene?
The InChIKey is SZUYPQRIEWIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-13(2)6-5-9-21(4)17-8-7-15-12-16(17)20-18(22-15)10-14(3)11-19(20)23-21/h6,10-11,15-17H,5,7-9,12H2,1-4H3.
What are the key properties of 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene?
5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene has a molecular weight of 312.45 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene is sourced from PubChem (CID 10193233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).