(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione

C11H12Cl2O5 — CID 12989970

IUPAC(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
SMILESCOC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1COC[C@@H]12
InChIInChI=1S/C11H12Cl2O5/c1-16-11(17-2)9(12)5-3-18-4-6(5)10(11,13)8(15)7(9)14/h5-6H,3-4H2,1-2H3/t5-,6+,9-,10+
InChIKeyJONUWZKSHDJBOF-YUMGAWCOSA-N
MW295.12 g/mol
LogP0.36
Rot. Bonds2

About (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione

(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione (PubChem CID 12989970) has the molecular formula C11H12Cl2O5 and a molecular weight of 295.12 g/mol. Its IUPAC name is (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
PubChem CID12989970
Molecular FormulaC11H12Cl2O5
Molecular Weight295.12 g/mol
Exact Mass294.01
IUPAC Name(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
SMILESCOC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1COC[C@@H]12
InChIInChI=1S/C11H12Cl2O5/c1-16-11(17-2)9(12)5-3-18-4-6(5)10(11,13)8(15)7(9)14/h5-6H,3-4H2,1-2H3/t5-,6+,9-,10+
InChIKeyJONUWZKSHDJBOF-YUMGAWCOSA-N
XLogP0.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione 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,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
CID 12989967
(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione
CID 11313357
1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 3743305
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
CID 102264152
(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 98044432
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one
CID 101081163
(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 2778149
(1S,4S,5R,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98550713
(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98172672
(1R,4R,5S,6R)-5,6-dibromo-1,2,3,4-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98519523
dimethyl (1S,2S,3S,4S,7S,8S,10S,11S)-1,4-dichloro-14,14,15,15-tetramethoxy-5,13-dioxo-6,12-dioxapentacyclo[9.2.1.14,7.02,10.03,8]pentadecane-7,11-dicarboxylate
CID 11663837

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione?
The IUPAC name of (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione (CID 12989970) is (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione.
What is the SMILES notation for (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione?
The canonical SMILES for (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione is COC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1COC[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione?
The InChIKey is JONUWZKSHDJBOF-YUMGAWCOSA-N. The full InChI is InChI=1S/C11H12Cl2O5/c1-16-11(17-2)9(12)5-3-18-4-6(5)10(11,13)8(15)7(9)14/h5-6H,3-4H2,1-2H3/t5-,6+,9-,10+.
What are the key properties of (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione?
(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione has a molecular weight of 295.12 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione is sourced from PubChem (CID 12989970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).