methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate

C25H30Cl4O9 — CID 10461476

IUPACmethyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34[C@H]([C@@H](OC(=O)C(Cl)Cl)[C@@H]1OC(=O)C(Cl)Cl)[C@@]1(C)CC=C[C@@H](C)[C@@H]1C[C@H]3OC(O)C[C@@H]24
InChIInChI=1S/C25H30Cl4O9/c1-10-5-4-6-23(2)11(10)7-13-24-9-35-25(22(33)34-3,12(24)8-14(30)36-13)17(38-21(32)19(28)29)15(16(23)24)37-20(31)18(26)27/h4-5,10-19,30H,6-9H2,1-3H3/t10-,11+,12-,13-,14?,15-,16-,17+,23+,24-,25+/m1/s1
InChIKeyPLUBHLJCLWLVJZ-CGWXGXRWSA-N
MW616.32 g/mol
LogP3.32
Rot. Bonds5

About methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate

methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate (PubChem CID 10461476) has the molecular formula C25H30Cl4O9 and a molecular weight of 616.32 g/mol. Its IUPAC name is methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
PubChem CID10461476
Molecular FormulaC25H30Cl4O9
Molecular Weight616.32 g/mol
Exact Mass614.06
IUPAC Namemethyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34[C@H]([C@@H](OC(=O)C(Cl)Cl)[C@@H]1OC(=O)C(Cl)Cl)[C@@]1(C)CC=C[C@@H](C)[C@@H]1C[C@H]3OC(O)C[C@@H]24
InChIInChI=1S/C25H30Cl4O9/c1-10-5-4-6-23(2)11(10)7-13-24-9-35-25(22(33)34-3,12(24)8-14(30)36-13)17(38-21(32)19(28)29)15(16(23)24)37-20(31)18(26)27/h4-5,10-19,30H,6-9H2,1-3H3/t10-,11+,12-,13-,14?,15-,16-,17+,23+,24-,25+/m1/s1
InChIKeyPLUBHLJCLWLVJZ-CGWXGXRWSA-N
XLogP3.32
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?
The IUPAC name of methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate (CID 10461476) is methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate is COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](OC(=O)C(Cl)Cl)[C@@H]1OC(=O)C(Cl)Cl)[C@@]1(C)CC=C[C@@H](C)[C@@H]1C[C@H]3OC(O)C[C@@H]24.
What is the InChIKey of methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?
The InChIKey is PLUBHLJCLWLVJZ-CGWXGXRWSA-N. The full InChI is InChI=1S/C25H30Cl4O9/c1-10-5-4-6-23(2)11(10)7-13-24-9-35-25(22(33)34-3,12(24)8-14(30)36-13)17(38-21(32)19(28)29)15(16(23)24)37-20(31)18(26)27/h4-5,10-19,30H,6-9H2,1-3H3/t10-,11+,12-,13-,14?,15-,16-,17+,23+,24-,25+/m1/s1.
What are the key properties of methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?
methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate has a molecular weight of 616.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate is sourced from PubChem (CID 10461476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).