(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione

C20H28O3 — CID 101372776

IUPAC(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
SMILESCC1=C2CC[C@]3(C)CC/C(C)=C\C(=O)C[C@H](C)C[C@H](OC1=O)[C@H]23
InChIInChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h9,13,17-18H,5-8,10-11H2,1-4H3/b12-9-/t13-,17-,18-,20-/m0/s1
InChIKeyLVOOBOPNPZHQFG-BUZKTMEBSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds

About (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione

(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione (PubChem CID 101372776) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione.

Molecular Properties

Compound Name(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
PubChem CID101372776
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
SMILESCC1=C2CC[C@]3(C)CC/C(C)=C\C(=O)C[C@H](C)C[C@H](OC1=O)[C@H]23
InChIInChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h9,13,17-18H,5-8,10-11H2,1-4H3/b12-9-/t13-,17-,18-,20-/m0/s1
InChIKeyLVOOBOPNPZHQFG-BUZKTMEBSA-N
XLogP4.37
TPSA43.37 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 ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione?
The IUPAC name of (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione (CID 101372776) is (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione.
What is the SMILES notation for (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione?
The canonical SMILES for (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione is CC1=C2CC[C@]3(C)CC/C(C)=C\C(=O)C[C@H](C)C[C@H](OC1=O)[C@H]23.
What is the InChIKey of (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione?
The InChIKey is LVOOBOPNPZHQFG-BUZKTMEBSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h9,13,17-18H,5-8,10-11H2,1-4H3/b12-9-/t13-,17-,18-,20-/m0/s1.
What are the key properties of (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione?
(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione has a molecular weight of 316.44 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione is sourced from PubChem (CID 101372776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).