(4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione

C15H20O3 — CID 170835689

IUPAC(4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione
SMILESCC1(C)C[C@]2(C)CC(=O)C3OC(=O)[C@@H]4CC[C@@H]1[C@]342
InChIInChI=1S/C15H20O3/c1-13(2)7-14(3)6-9(16)11-15(14)8(12(17)18-11)4-5-10(13)15/h8,10-11H,4-7H2,1-3H3/t8-,10-,11?,14-,15-/m0/s1
InChIKeyQBKIWUDMUSNYPB-MWSRYMSPSA-N
MW248.32 g/mol
LogP2.33
Rot. Bonds

About (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione

(4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione (PubChem CID 170835689) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione.

Molecular Properties

Compound Name(4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione
PubChem CID170835689
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione
SMILESCC1(C)C[C@]2(C)CC(=O)C3OC(=O)[C@@H]4CC[C@@H]1[C@]342
InChIInChI=1S/C15H20O3/c1-13(2)7-14(3)6-9(16)11-15(14)8(12(17)18-11)4-5-10(13)15/h8,10-11H,4-7H2,1-3H3/t8-,10-,11?,14-,15-/m0/s1
InChIKeyQBKIWUDMUSNYPB-MWSRYMSPSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione?
The IUPAC name of (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione (CID 170835689) is (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione.
What is the SMILES notation for (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione?
The canonical SMILES for (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione is CC1(C)C[C@]2(C)CC(=O)C3OC(=O)[C@@H]4CC[C@@H]1[C@]342.
What is the InChIKey of (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione?
The InChIKey is QBKIWUDMUSNYPB-MWSRYMSPSA-N. The full InChI is InChI=1S/C15H20O3/c1-13(2)7-14(3)6-9(16)11-15(14)8(12(17)18-11)4-5-10(13)15/h8,10-11H,4-7H2,1-3H3/t8-,10-,11?,14-,15-/m0/s1.
What are the key properties of (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione?
(4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione has a molecular weight of 248.32 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R,13S)-8,8,10-trimethyl-2-oxatetracyclo[5.5.1.04,13.010,13]tridecane-3,12-dione is sourced from PubChem (CID 170835689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).