(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde

C10H12O3 — CID 10954118

IUPAC(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde
SMILESC[C@@]12CC[C@H]3C[C@@H]1[C@@]3(C=O)C(=O)O2
InChIInChI=1S/C10H12O3/c1-9-3-2-6-4-7(9)10(6,5-11)8(12)13-9/h5-7H,2-4H2,1H3/t6-,7-,9+,10-/m0/s1
InChIKeyZXBVSKNUJWAIOY-MFDQJXRNSA-N
MW180.20 g/mol
LogP0.92
Rot. Bonds1

About (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde

(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde (PubChem CID 10954118) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde
PubChem CID10954118
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde
SMILESC[C@@]12CC[C@H]3C[C@@H]1[C@@]3(C=O)C(=O)O2
InChIInChI=1S/C10H12O3/c1-9-3-2-6-4-7(9)10(6,5-11)8(12)13-9/h5-7H,2-4H2,1H3/t6-,7-,9+,10-/m0/s1
InChIKeyZXBVSKNUJWAIOY-MFDQJXRNSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5E)-3-methyl-5-[[(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methylidene]-2-oxopyrrole-1-carboxylate
CID 15971718
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
(3aR,9aS,9bR)-3a,9a-dimethyl-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-one
CID 143398960
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
CID 130123713
(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
CID 163075541
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 164887829
1-methyl-2-oxabicyclo[2.2.0]hexane
CID 119098021
[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury
CID 11059594
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
bicyclo[2.2.0]hexane-1-carbaldehyde
CID 534324

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde?
The IUPAC name of (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde (CID 10954118) is (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde.
What is the SMILES notation for (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde?
The canonical SMILES for (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde is C[C@@]12CC[C@H]3C[C@@H]1[C@@]3(C=O)C(=O)O2.
What is the InChIKey of (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde?
The InChIKey is ZXBVSKNUJWAIOY-MFDQJXRNSA-N. The full InChI is InChI=1S/C10H12O3/c1-9-3-2-6-4-7(9)10(6,5-11)8(12)13-9/h5-7H,2-4H2,1H3/t6-,7-,9+,10-/m0/s1.
What are the key properties of (1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde?
(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde has a molecular weight of 180.20 g/mol, XLogP of 0.92, 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)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde is sourced from PubChem (CID 10954118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).