(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione

C20H28O3 — CID 11415826

IUPAC(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione
SMILESC/C1=C\[C@@H]2[C@H](CC[C@H](C)CC(=O)[C@@H]3O[C@]3(C)/C=C/C1=O)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-7-14-15(19(14,3)4)11-13(2)16(21)8-9-20(5)18(23-20)17(22)10-12/h8-9,11-12,14-15,18H,6-7,10H2,1-5H3/b9-8+,13-11+/t12-,14-,15+,18-,20+/m0/s1
InChIKeyXMAKUNDAGAVHGP-XWUHLNSPSA-N
MW316.44 g/mol
LogP3.88
Rot. Bonds

About (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione

(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione (PubChem CID 11415826) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione.

Molecular Properties

Compound Name(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione
PubChem CID11415826
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione
SMILESC/C1=C\[C@@H]2[C@H](CC[C@H](C)CC(=O)[C@@H]3O[C@]3(C)/C=C/C1=O)C2(C)C
InChIInChI=1S/C20H28O3/c1-12-6-7-14-15(19(14,3)4)11-13(2)16(21)8-9-20(5)18(23-20)17(22)10-12/h8-9,11-12,14-15,18H,6-7,10H2,1-5H3/b9-8+,13-11+/t12-,14-,15+,18-,20+/m0/s1
InChIKeyXMAKUNDAGAVHGP-XWUHLNSPSA-N
XLogP3.88
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione?
The IUPAC name of (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione (CID 11415826) is (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione.
What is the SMILES notation for (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione?
The canonical SMILES for (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione is C/C1=C\[C@@H]2[C@H](CC[C@H](C)CC(=O)[C@@H]3O[C@]3(C)/C=C/C1=O)C2(C)C.
What is the InChIKey of (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione?
The InChIKey is XMAKUNDAGAVHGP-XWUHLNSPSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-6-7-14-15(19(14,3)4)11-13(2)16(21)8-9-20(5)18(23-20)17(22)10-12/h8-9,11-12,14-15,18H,6-7,10H2,1-5H3/b9-8+,13-11+/t12-,14-,15+,18-,20+/m0/s1.
What are the key properties of (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione?
(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione has a molecular weight of 316.44 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione is sourced from PubChem (CID 11415826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).