methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C68H96Cl3I3O20 — CID 161208652

IUPACmethane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC.C=C(I)C[C@H](Cl)CCC(=O)/C=C1/O[C@@H]2C(O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@@H]2C)[C@H]1O.C=C(I)C[C@H](Cl)CCC(=O)/C=C1\O[C@@H]2C(O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@@H]2C)[C@H]1O.C=C(I)C[C@H](Cl)CCC(=O)C#C[C@H](O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](C)[C@@H]1C
InChIInChI=1S/C23H32ClIO6.2C22H30ClIO7.CH4/c1-13(25)11-16(24)5-6-17(26)7-9-19(27)22-14(2)15(3)23-20(31-22)10-8-18(30-23)12-21(28)29-4;2*1-11(24)8-13(23)4-5-14(25)9-17-19(27)22-21(31-17)12(2)20-16(30-22)7-6-15(29-20)10-18(26)28-3;/h14-16,18-20,22-23,27H,1,5-6,8,10-12H2,2-4H3;2*9,12-13,15-16,19-22,27H,1,4-8,10H2,2-3H3;1H4/b;17-9+;17-9-;/t14-,15+,16+,18+,19-,20-,22+,23+;2*12-,13+,15+,16-,19-,20+,21-,22?;/m000./s1
InChIKeyUVYDVPSGCKWVBK-NVMMLZHSSA-N
MW1720.57 g/mol
LogP11.31
Rot. Bonds24

About methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 161208652) has the molecular formula C68H96Cl3I3O20 and a molecular weight of 1720.57 g/mol. Its IUPAC name is methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

Compound Namemethane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID161208652
Molecular FormulaC68H96Cl3I3O20
Molecular Weight1720.57 g/mol
Exact Mass1718.27
IUPAC Namemethane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC.C=C(I)C[C@H](Cl)CCC(=O)/C=C1/O[C@@H]2C(O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@@H]2C)[C@H]1O.C=C(I)C[C@H](Cl)CCC(=O)/C=C1\O[C@@H]2C(O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@@H]2C)[C@H]1O.C=C(I)C[C@H](Cl)CCC(=O)C#C[C@H](O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](C)[C@@H]1C
InChIInChI=1S/C23H32ClIO6.2C22H30ClIO7.CH4/c1-13(25)11-16(24)5-6-17(26)7-9-19(27)22-14(2)15(3)23-20(31-22)10-8-18(30-23)12-21(28)29-4;2*1-11(24)8-13(23)4-5-14(25)9-17-19(27)22-21(31-17)12(2)20-16(30-22)7-6-15(29-20)10-18(26)28-3;/h14-16,18-20,22-23,27H,1,5-6,8,10-12H2,2-4H3;2*9,12-13,15-16,19-22,27H,1,4-8,10H2,2-3H3;1H4/b;17-9+;17-9-;/t14-,15+,16+,18+,19-,20-,22+,23+;2*12-,13+,15+,16-,19-,20+,21-,22?;/m000./s1
InChIKeyUVYDVPSGCKWVBK-NVMMLZHSSA-N
XLogP11.31
TPSA264.64 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001720.57
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}

Analyze methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The IUPAC name of methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 161208652) is methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.
What is the SMILES notation for methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The canonical SMILES for methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is C.C=C(I)C[C@H](Cl)CCC(=O)/C=C1/O[C@@H]2C(O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@@H]2C)[C@H]1O.C=C(I)C[C@H](Cl)CCC(=O)/C=C1\O[C@@H]2C(O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@@H]2C)[C@H]1O.C=C(I)C[C@H](Cl)CCC(=O)C#C[C@H](O)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@H](C)[C@@H]1C.
What is the InChIKey of methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is UVYDVPSGCKWVBK-NVMMLZHSSA-N. The full InChI is InChI=1S/C23H32ClIO6.2C22H30ClIO7.CH4/c1-13(25)11-16(24)5-6-17(26)7-9-19(27)22-14(2)15(3)23-20(31-22)10-8-18(30-23)12-21(28)29-4;2*1-11(24)8-13(23)4-5-14(25)9-17-19(27)22-21(31-17)12(2)20-16(30-22)7-6-15(29-20)10-18(26)28-3;/h14-16,18-20,22-23,27H,1,5-6,8,10-12H2,2-4H3;2*9,12-13,15-16,19-22,27H,1,4-8,10H2,2-3H3;1H4/b;17-9+;17-9-;/t14-,15+,16+,18+,19-,20-,22+,23+;2*12-,13+,15+,16-,19-,20+,21-,22?;/m000./s1.
What are the key properties of methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 1720.57 g/mol, XLogP of 11.31, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(1S,7R)-7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(1S,4R,5Z,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate;methyl 2-[(1S,4R,5E,7S,8S,9R,11R)-5-[(5R)-5-chloro-7-iodo-2-oxooct-7-enylidene]-4-hydroxy-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 161208652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).