(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

C20H28O2 — CID 133083326

IUPAC(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESC=C1C2=CC[C@@H](C)C1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O2/c1-13-7-6-11-20(5)18(22-20)17(21)16-9-8-14(2)19(4,12-10-13)15(16)3/h7,9,14,18H,3,6,8,10-12H2,1-2,4-5H3/b13-7+/t14-,18-,19?,20-/m1/s1
InChIKeyGPKKQOCGOSXOTO-WRNJELMPSA-N
MW300.44 g/mol
LogP4.76
Rot. Bonds

About (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (PubChem CID 133083326) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.

Molecular Properties

Compound Name(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
PubChem CID133083326
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESC=C1C2=CC[C@@H](C)C1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O2/c1-13-7-6-11-20(5)18(22-20)17(21)16-9-8-14(2)19(4,12-10-13)15(16)3/h7,9,14,18H,3,6,8,10-12H2,1-2,4-5H3/b13-7+/t14-,18-,19?,20-/m1/s1
InChIKeyGPKKQOCGOSXOTO-WRNJELMPSA-N
XLogP4.76
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The IUPAC name of (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (CID 133083326) is (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.
What is the SMILES notation for (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The canonical SMILES for (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is C=C1C2=CC[C@@H](C)C1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O.
What is the InChIKey of (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The InChIKey is GPKKQOCGOSXOTO-WRNJELMPSA-N. The full InChI is InChI=1S/C20H28O2/c1-13-7-6-11-20(5)18(22-20)17(21)16-9-8-14(2)19(4,12-10-13)15(16)3/h7,9,14,18H,3,6,8,10-12H2,1-2,4-5H3/b13-7+/t14-,18-,19?,20-/m1/s1.
What are the key properties of (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
(3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one has a molecular weight of 300.44 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8E,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is sourced from PubChem (CID 133083326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).