(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one

C20H26O2 — CID 71739451

IUPAC(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
SMILESCC1=C2CC(C)(C)/C=C\C/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C20H26O2/c1-13-7-6-8-19(4,5)12-17-15(3)18(21)20(22-17)11-14(2)10-16(20)9-13/h6,8-10,14H,7,11-12H2,1-5H3/b8-6-,13-9-/t14-,20+/m0/s1
InChIKeyQARMHZICZGOVCZ-RJTMZBTCSA-N
MW298.43 g/mol
LogP4.89
Rot. Bonds

About (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one

(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one (PubChem CID 71739451) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one.

Molecular Properties

Compound Name(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
PubChem CID71739451
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
SMILESCC1=C2CC(C)(C)/C=C\C/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C20H26O2/c1-13-7-6-8-19(4,5)12-17-15(3)18(21)20(22-17)11-14(2)10-16(20)9-13/h6,8-10,14H,7,11-12H2,1-5H3/b8-6-,13-9-/t14-,20+/m0/s1
InChIKeyQARMHZICZGOVCZ-RJTMZBTCSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
The IUPAC name of (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one (CID 71739451) is (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one.
What is the SMILES notation for (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
The canonical SMILES for (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one is CC1=C2CC(C)(C)/C=C\C/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O.
What is the InChIKey of (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
The InChIKey is QARMHZICZGOVCZ-RJTMZBTCSA-N. The full InChI is InChI=1S/C20H26O2/c1-13-7-6-8-19(4,5)12-17-15(3)18(21)20(22-17)11-14(2)10-16(20)9-13/h6,8-10,14H,7,11-12H2,1-5H3/b8-6-,13-9-/t14-,20+/m0/s1.
What are the key properties of (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one has a molecular weight of 298.43 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one is sourced from PubChem (CID 71739451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).