(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one

C9H12O3 — CID 11147945

IUPAC(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESCO[C@]12[C@@H]3CC[C@H]1OC(=O)[C@H]2C3
InChIInChI=1S/C9H12O3/c1-11-9-5-2-3-7(9)12-8(10)6(9)4-5/h5-7H,2-4H2,1H3/t5-,6-,7-,9+/m1/s1
InChIKeyNXOMKEKDZLRMLV-PULFBKJNSA-N
MW168.19 g/mol
LogP0.73
Rot. Bonds1

About (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one

(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 11147945) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID11147945
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESCO[C@]12[C@@H]3CC[C@H]1OC(=O)[C@H]2C3
InChIInChI=1S/C9H12O3/c1-11-9-5-2-3-7(9)12-8(10)6(9)4-5/h5-7H,2-4H2,1H3/t5-,6-,7-,9+/m1/s1
InChIKeyNXOMKEKDZLRMLV-PULFBKJNSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841488
(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134859655
(3R,6R)-3,6,8-triethyl-2-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134961743
6-Methoxyhexahydrocyclopenta[b]furan-2-one
CID 556710
5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-dicarboxylate
CID 57999145
(5,6a-dimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 59302284
(3aR,6R,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 59934922
(3aR,6S,6aS)-6-hydroxy-6a-pentyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 59934926
(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 1-tert-butyl-2-methylcyclobutane-1-carboxylate
CID 70839735
(3-methyl-2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) acetate
CID 118504350
(3AR,6S,6aS)-6-hydroxy-6a-methylhexahydro-2H-cyclopenta[b]furan-2-one
CID 146346369
trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate
CID 10559524

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 11147945) is (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one is CO[C@]12[C@@H]3CC[C@H]1OC(=O)[C@H]2C3.
What is the InChIKey of (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is NXOMKEKDZLRMLV-PULFBKJNSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9-5-2-3-7(9)12-8(10)6(9)4-5/h5-7H,2-4H2,1H3/t5-,6-,7-,9+/m1/s1.
What are the key properties of (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 168.19 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 11147945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).