(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione

C13H16Cl2O4 — CID 12989967

IUPAC(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
SMILESCOC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C13H16Cl2O4/c1-18-13(19-2)11(14)7-5-3-4-6-8(7)12(13,15)10(17)9(11)16/h7-8H,3-6H2,1-2H3/t7-,8+,11-,12+
InChIKeyJUBOVFCNTPKLLT-ZTCHHREXSA-N
MW307.17 g/mol
LogP1.90
Rot. Bonds2

About (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione

(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione (PubChem CID 12989967) has the molecular formula C13H16Cl2O4 and a molecular weight of 307.17 g/mol. Its IUPAC name is (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione.

Molecular Properties

Compound Name(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
PubChem CID12989967
Molecular FormulaC13H16Cl2O4
Molecular Weight307.17 g/mol
Exact Mass306.04
IUPAC Name(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
SMILESCOC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C13H16Cl2O4/c1-18-13(19-2)11(14)7-5-3-4-6-8(7)12(13,15)10(17)9(11)16/h7-8H,3-6H2,1-2H3/t7-,8+,11-,12+
InChIKeyJUBOVFCNTPKLLT-ZTCHHREXSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-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

(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
CID 12989970
(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one
CID 11474365
(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one
CID 11232930
(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione
CID 11313357
(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,2R,5S,6S,17R,18R,21S,22S)-1,6,17,22-tetrachloro-33,33,34,34-tetramethoxy-11,12,27,28-tetramethyl-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9(14),10,12,15,23,25(30),26,28,31-decaene
CID 101374188
(1S,2S,5R,6R,17S,18S,21R,22R)-1,6,11,12,17,22,27,28-octachloro-33,33,34,34-tetramethoxy-8,15,24,31-tetrazanonacyclo[20.10.1.16,17.02,21.05,18.07,16.09,14.023,32.025,30]tetratriaconta-7,9,11,13,15,23,25,27,29,31-decaene
CID 101374193
(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
(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
1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 3743305

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione?
The IUPAC name of (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione (CID 12989967) is (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione.
What is the SMILES notation for (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione?
The canonical SMILES for (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione is COC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione?
The InChIKey is JUBOVFCNTPKLLT-ZTCHHREXSA-N. The full InChI is InChI=1S/C13H16Cl2O4/c1-18-13(19-2)11(14)7-5-3-4-6-8(7)12(13,15)10(17)9(11)16/h7-8H,3-6H2,1-2H3/t7-,8+,11-,12+.
What are the key properties of (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione?
(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione has a molecular weight of 307.17 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione is sourced from PubChem (CID 12989967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).