(1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione

C15H22O4 — CID 101316866

IUPAC(1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)COC(=O)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,15-/m1/s1
InChIKeyMZBCHIZPJNVBJA-ULMDSJEQSA-N
MW266.34 g/mol
LogP2.16
Rot. Bonds

About (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione

(1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione (PubChem CID 101316866) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione.

Molecular Properties

Compound Name(1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione
PubChem CID101316866
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)COC(=O)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,15-/m1/s1
InChIKeyMZBCHIZPJNVBJA-ULMDSJEQSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione?
The IUPAC name of (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione (CID 101316866) is (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione.
What is the SMILES notation for (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione?
The canonical SMILES for (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione is C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)COC(=O)C[C@@H]12.
What is the InChIKey of (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione?
The InChIKey is MZBCHIZPJNVBJA-ULMDSJEQSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,15-/m1/s1.
What are the key properties of (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione?
(1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione has a molecular weight of 266.34 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S,9R,10S)-1,4,9-trimethyl-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione is sourced from PubChem (CID 101316866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).