(4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C13H18O3 — CID 56639793

IUPAC(4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1(C)C)[C@]23O
InChIInChI=1S/C13H18O3/c1-7-6-8-11(14)16-10-5-4-9(12(7,2)3)13(8,10)15/h6-7,9-10,15H,4-5H2,1-3H3/t7-,9+,10+,13+/m0/s1
InChIKeyXYABDBHPVDQITJ-OJPPFWEXSA-N
MW222.28 g/mol
LogP1.66
Rot. Bonds

About (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 56639793) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID56639793
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1(C)C)[C@]23O
InChIInChI=1S/C13H18O3/c1-7-6-8-11(14)16-10-5-4-9(12(7,2)3)13(8,10)15/h6-7,9-10,15H,4-5H2,1-3H3/t7-,9+,10+,13+/m0/s1
InChIKeyXYABDBHPVDQITJ-OJPPFWEXSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 56639793) is (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is C[C@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1(C)C)[C@]23O.
What is the InChIKey of (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is XYABDBHPVDQITJ-OJPPFWEXSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-6-8-11(14)16-10-5-4-9(12(7,2)3)13(8,10)15/h6-7,9-10,15H,4-5H2,1-3H3/t7-,9+,10+,13+/m0/s1.
What are the key properties of (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,9S,11S)-11-hydroxy-8,8,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 56639793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).