[(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate

C13H16Cl2O9S — CID 177454705

IUPAC[(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate
SMILESCOC1(OC)[C@@]2(Cl)C(=O)[C@]3(O)O[C@@H]4[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]2[C@@H]4[C@]13Cl
InChIInChI=1S/C13H16Cl2O9S/c1-21-13(22-2)10(14)4-5-7(6(16)8(4)24-25(3,19)20)23-12(18,9(10)17)11(5,13)15/h4-8,16,18H,1-3H3/t4-,5+,6-,7+,8+,10+,11-,12+/m1/s1
InChIKeyLUHVUQKBUGTZHD-MKZASSMWSA-N
MW419.24 g/mol
LogP-1.43
Rot. Bonds4

About [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate

[(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate (PubChem CID 177454705) has the molecular formula C13H16Cl2O9S and a molecular weight of 419.24 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate
PubChem CID177454705
Molecular FormulaC13H16Cl2O9S
Molecular Weight419.24 g/mol
Exact Mass417.99
IUPAC Name[(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate
SMILESCOC1(OC)[C@@]2(Cl)C(=O)[C@]3(O)O[C@@H]4[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]2[C@@H]4[C@]13Cl
InChIInChI=1S/C13H16Cl2O9S/c1-21-13(22-2)10(14)4-5-7(6(16)8(4)24-25(3,19)20)23-12(18,9(10)17)11(5,13)15/h4-8,16,18H,1-3H3/t4-,5+,6-,7+,8+,10+,11-,12+/m1/s1
InChIKeyLUHVUQKBUGTZHD-MKZASSMWSA-N
XLogP-1.43
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate?
The IUPAC name of [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate (CID 177454705) is [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate.
What is the SMILES notation for [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate?
The canonical SMILES for [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate is COC1(OC)[C@@]2(Cl)C(=O)[C@]3(O)O[C@@H]4[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]2[C@@H]4[C@]13Cl.
What is the InChIKey of [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate?
The InChIKey is LUHVUQKBUGTZHD-MKZASSMWSA-N. The full InChI is InChI=1S/C13H16Cl2O9S/c1-21-13(22-2)10(14)4-5-7(6(16)8(4)24-25(3,19)20)23-12(18,9(10)17)11(5,13)15/h4-8,16,18H,1-3H3/t4-,5+,6-,7+,8+,10+,11-,12+/m1/s1.
What are the key properties of [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate?
[(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate has a molecular weight of 419.24 g/mol, XLogP of -1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate is sourced from PubChem (CID 177454705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).