(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one

C21H26O2 — CID 71740942

IUPAC(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
SMILESC=C1/C=C\C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2
InChIInChI=1S/C21H26O2/c1-13-9-17-10-15(3)14(2)7-8-20(5,6)12-18-16(4)19(22)21(17,11-13)23-18/h7-10,13H,2,11-12H2,1,3-6H3/b8-7-,15-10-/t13-,21+/m0/s1
InChIKeyWKMBMCLZAODHON-MSXUJAQESA-N
MW310.44 g/mol
LogP5.05
Rot. Bonds

About (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-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-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one (PubChem CID 71740942) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-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-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
PubChem CID71740942
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
SMILESC=C1/C=C\C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2
InChIInChI=1S/C21H26O2/c1-13-9-17-10-15(3)14(2)7-8-20(5,6)12-18-16(4)19(22)21(17,11-13)23-18/h7-10,13H,2,11-12H2,1,3-6H3/b8-7-,15-10-/t13-,21+/m0/s1
InChIKeyWKMBMCLZAODHON-MSXUJAQESA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-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-8-methylidene-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-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one (CID 71740942) is (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-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-8-methylidene-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-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one is C=C1/C=C\C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2.
What is the InChIKey of (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
The InChIKey is WKMBMCLZAODHON-MSXUJAQESA-N. The full InChI is InChI=1S/C21H26O2/c1-13-9-17-10-15(3)14(2)7-8-20(5,6)12-18-16(4)19(22)21(17,11-13)23-18/h7-10,13H,2,11-12H2,1,3-6H3/b8-7-,15-10-/t13-,21+/m0/s1.
What are the key properties of (1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-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-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one has a molecular weight of 310.44 g/mol, XLogP of 5.05, 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-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one is sourced from PubChem (CID 71740942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).