(4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C10H12O4 — CID 46176622

IUPAC(4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@H]1[C@@H]32
InChIInChI=1S/C10H12O4/c1-4-5-2-13-3-6-7(5)9(8(4)11)14-10(6)12/h3-5,7-9,11H,2H2,1H3/t4-,5-,7+,8+,9-/m1/s1
InChIKeyDHGUGNRVBRZGHD-JDAIJKHESA-N
MW196.20 g/mol
LogP0.07
Rot. Bonds

About (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 46176622) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID46176622
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@H]1[C@@H]32
InChIInChI=1S/C10H12O4/c1-4-5-2-13-3-6-7(5)9(8(4)11)14-10(6)12/h3-5,7-9,11H,2H2,1H3/t4-,5-,7+,8+,9-/m1/s1
InChIKeyDHGUGNRVBRZGHD-JDAIJKHESA-N
XLogP0.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 46176622) is (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is C[C@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@H]1[C@@H]32.
What is the InChIKey of (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is DHGUGNRVBRZGHD-JDAIJKHESA-N. The full InChI is InChI=1S/C10H12O4/c1-4-5-2-13-3-6-7(5)9(8(4)11)14-10(6)12/h3-5,7-9,11H,2H2,1H3/t4-,5-,7+,8+,9-/m1/s1.
What are the key properties of (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 196.20 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 46176622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).