(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C17H12Cl2O4 — CID 13190793

IUPAC(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@H](c3c(Cl)cccc3Cl)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C17H12Cl2O4/c1-21-17-10-6-3-2-5-9(10)14(20)16(23-17)15(22-17)13-11(18)7-4-8-12(13)19/h2-8,15-16H,1H3/t15-,16+,17+/m1/s1
InChIKeyZKBOUEPDCLDLNX-IKGGRYGDSA-N
MW351.19 g/mol
LogP4.10
Rot. Bonds2

About (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 13190793) has the molecular formula C17H12Cl2O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID13190793
Molecular FormulaC17H12Cl2O4
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Name(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@H](c3c(Cl)cccc3Cl)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C17H12Cl2O4/c1-21-17-10-6-3-2-5-9(10)14(20)16(23-17)15(22-17)13-11(18)7-4-8-12(13)19/h2-8,15-16H,1H3/t15-,16+,17+/m1/s1
InChIKeyZKBOUEPDCLDLNX-IKGGRYGDSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Related Compounds

(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479095
benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
CID 11383040
(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione
CID 155931100
methyl (4R,5S)-5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175903126
(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102275933
(2S,3R,4S,5R,6S)-6-(2,6-dichlorophenyl)-2,3,5-trimethyloxane-2,4-diol
CID 139258977
4-(2,6-dichlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 144861861
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
(1R,9R,10S,12R)-1-methoxy-10,12-diphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11610338
(5S,6S)-6-(2,6-dichlorophenyl)-5-hydroxy-4-methyl-1,3-oxazinan-2-one
CID 71182300
2-(2-chlorophenyl)-2-[2-(2-chlorophenyl)-1,3-dioxoinden-2-yl]indene-1,3-dione
CID 10052078
ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
CID 118151807

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 13190793) is (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12O[C@H](c3c(Cl)cccc3Cl)[C@@H](O1)C(=O)c1ccccc12.
What is the InChIKey of (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is ZKBOUEPDCLDLNX-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H12Cl2O4/c1-21-17-10-6-3-2-5-9(10)14(20)16(23-17)15(22-17)13-11(18)7-4-8-12(13)19/h2-8,15-16H,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 351.19 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 13190793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).