(6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid

C18H25Cl2F3O13 — CID 157366754

IUPAC(6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid
SMILESCOC(CCl)(OC)OC.COC1(CCl)OC2C3O[C@@H](C(C(=O)O)C3C(=O)O)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13ClO8.C5H11ClO3.C2HF3O2/c1-17-11(2-12)19-7-5-3(9(13)14)4(10(15)16)6(18-5)8(7)20-11;1-7-5(4-6,8-2)9-3;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H,13,14)(H,15,16);4H2,1-3H3;(H,6,7)/t3?,4?,5-,6?,7+,8?,11?;;/m0../s1
InChIKeyYLAJJLHCKWTXOZ-LOVHIXOBSA-N
MW577.29 g/mol
LogP0.94
Rot. Bonds8

About (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid

(6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid (PubChem CID 157366754) has the molecular formula C18H25Cl2F3O13 and a molecular weight of 577.29 g/mol. Its IUPAC name is (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid
PubChem CID157366754
Molecular FormulaC18H25Cl2F3O13
Molecular Weight577.29 g/mol
Exact Mass576.06
IUPAC Name(6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid
SMILESCOC(CCl)(OC)OC.COC1(CCl)OC2C3O[C@@H](C(C(=O)O)C3C(=O)O)[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13ClO8.C5H11ClO3.C2HF3O2/c1-17-11(2-12)19-7-5-3(9(13)14)4(10(15)16)6(18-5)8(7)20-11;1-7-5(4-6,8-2)9-3;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H,13,14)(H,15,16);4H2,1-3H3;(H,6,7)/t3?,4?,5-,6?,7+,8?,11?;;/m0../s1
InChIKeyYLAJJLHCKWTXOZ-LOVHIXOBSA-N
XLogP0.94
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid?
The IUPAC name of (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid (CID 157366754) is (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid is COC(CCl)(OC)OC.COC1(CCl)OC2C3O[C@@H](C(C(=O)O)C3C(=O)O)[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid?
The InChIKey is YLAJJLHCKWTXOZ-LOVHIXOBSA-N. The full InChI is InChI=1S/C11H13ClO8.C5H11ClO3.C2HF3O2/c1-17-11(2-12)19-7-5-3(9(13)14)4(10(15)16)6(18-5)8(7)20-11;1-7-5(4-6,8-2)9-3;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H,13,14)(H,15,16);4H2,1-3H3;(H,6,7)/t3?,4?,5-,6?,7+,8?,11?;;/m0../s1.
What are the key properties of (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid?
(6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid has a molecular weight of 577.29 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-(chloromethyl)-4-methoxy-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;2-chloro-1,1,1-trimethoxyethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157366754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).