[(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate

C34H41ClINO11 — CID 140893828

IUPAC[(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate
SMILESC=C(I)C[C@H](Cl)CCC(=O)/C=C/[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C34H41ClINO11/c1-20(36)18-22(35)8-11-24(38)12-14-27(46-33(40)21-6-9-23(10-7-21)37(41)42)30-32-31(47-34(48-32)16-4-3-5-17-34)29-26(45-30)15-13-25(44-29)19-28(39)43-2/h6-7,9-10,12,14,22,25-27,29-32H,1,3-5,8,11,13,15-19H2,2H3/b14-12+/t22-,25-,26+,27+,29+,30+,31+,32-/m1/s1
InChIKeyRXFRBZXUJJVGAB-XCQRWJATSA-N
MW802.05 g/mol
LogP6.29
Rot. Bonds13

About [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate

[(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate (PubChem CID 140893828) has the molecular formula C34H41ClINO11 and a molecular weight of 802.05 g/mol. Its IUPAC name is [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate
PubChem CID140893828
Molecular FormulaC34H41ClINO11
Molecular Weight802.05 g/mol
Exact Mass801.14
IUPAC Name[(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate
SMILESC=C(I)C[C@H](Cl)CCC(=O)/C=C/[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C34H41ClINO11/c1-20(36)18-22(35)8-11-24(38)12-14-27(46-33(40)21-6-9-23(10-7-21)37(41)42)30-32-31(47-34(48-32)16-4-3-5-17-34)29-26(45-30)15-13-25(44-29)19-28(39)43-2/h6-7,9-10,12,14,22,25-27,29-32H,1,3-5,8,11,13,15-19H2,2H3/b14-12+/t22-,25-,26+,27+,29+,30+,31+,32-/m1/s1
InChIKeyRXFRBZXUJJVGAB-XCQRWJATSA-N
XLogP6.29
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.05
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate with MolForge

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Related Compounds

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CID 143150654
ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 145181452
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
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CID 134845532
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
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[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
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methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
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[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
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[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615

Frequently Asked Questions

What is the IUPAC name of [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate?
The IUPAC name of [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate (CID 140893828) is [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate is C=C(I)C[C@H](Cl)CCC(=O)/C=C/[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1O[C@H]2CC[C@H](CC(=O)OC)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate?
The InChIKey is RXFRBZXUJJVGAB-XCQRWJATSA-N. The full InChI is InChI=1S/C34H41ClINO11/c1-20(36)18-22(35)8-11-24(38)12-14-27(46-33(40)21-6-9-23(10-7-21)37(41)42)30-32-31(47-34(48-32)16-4-3-5-17-34)29-26(45-30)15-13-25(44-29)19-28(39)43-2/h6-7,9-10,12,14,22,25-27,29-32H,1,3-5,8,11,13,15-19H2,2H3/b14-12+/t22-,25-,26+,27+,29+,30+,31+,32-/m1/s1.
What are the key properties of [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate?
[(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate has a molecular weight of 802.05 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,7R)-7-chloro-9-iodo-1-[(1S,2S,6R,7S,9S,12R)-12-(2-methoxy-2-oxoethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-4-oxodeca-2,9-dienyl] 4-nitrobenzoate is sourced from PubChem (CID 140893828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).