(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one

C33H53IO6Si — CID 15953678

IUPAC(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
SMILESC=C(I)C[C@@H](C)[C@H]1OC(=O)[C@H](C)/C=C/C=C/[C@H]2OC(C)(C)O[C@@H]2/C=C/CC[C@H]2CC[C@H](O2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C33H53IO6Si/c1-9-41(10-2,11-3)40-31-29-21-20-26(36-29)17-13-15-19-28-27(38-33(7,8)39-28)18-14-12-16-23(4)32(35)37-30(31)24(5)22-25(6)34/h12,14-16,18-19,23-24,26-31H,6,9-11,13,17,20-22H2,1-5,7-8H3/b16-12+,18-14+,19-15+/t23-,24-,26+,27-,28-,29+,30-,31-/m1/s1
InChIKeyHBLYKDKEXVQAAX-AAEMKSRASA-N
MW700.77 g/mol
LogP8.43
Rot. Bonds8

About (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one

(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one (PubChem CID 15953678) has the molecular formula C33H53IO6Si and a molecular weight of 700.77 g/mol. Its IUPAC name is (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one.

Molecular Properties

Compound Name(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
PubChem CID15953678
Molecular FormulaC33H53IO6Si
Molecular Weight700.77 g/mol
Exact Mass700.27
IUPAC Name(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
SMILESC=C(I)C[C@@H](C)[C@H]1OC(=O)[C@H](C)/C=C/C=C/[C@H]2OC(C)(C)O[C@@H]2/C=C/CC[C@H]2CC[C@H](O2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C33H53IO6Si/c1-9-41(10-2,11-3)40-31-29-21-20-26(36-29)17-13-15-19-28-27(38-33(7,8)39-28)18-14-12-16-23(4)32(35)37-30(31)24(5)22-25(6)34/h12,14-16,18-19,23-24,26-31H,6,9-11,13,17,20-22H2,1-5,7-8H3/b16-12+,18-14+,19-15+/t23-,24-,26+,27-,28-,29+,30-,31-/m1/s1
InChIKeyHBLYKDKEXVQAAX-AAEMKSRASA-N
XLogP8.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one with MolForge

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Related Compounds

[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
CID 15953637
(1S,4E,6R,10R,11E,13E,15S,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15984616
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2S,3E)-2-methylhexa-3,5-dienoate
CID 102157943
(9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 140520595
(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 140520607
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
CID 10509751
2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 11072835
CID 15953635
CID 15953635
CID 15953636
CID 15953636
(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15953638
CID 15984614
CID 15984614
CID 15984615
CID 15984615

Frequently Asked Questions

What is the IUPAC name of (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one?
The IUPAC name of (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one (CID 15953678) is (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one.
What is the SMILES notation for (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one?
The canonical SMILES for (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one is C=C(I)C[C@@H](C)[C@H]1OC(=O)[C@H](C)/C=C/C=C/[C@H]2OC(C)(C)O[C@@H]2/C=C/CC[C@H]2CC[C@H](O2)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one?
The InChIKey is HBLYKDKEXVQAAX-AAEMKSRASA-N. The full InChI is InChI=1S/C33H53IO6Si/c1-9-41(10-2,11-3)40-31-29-21-20-26(36-29)17-13-15-19-28-27(38-33(7,8)39-28)18-14-12-16-23(4)32(35)37-30(31)24(5)22-25(6)34/h12,14-16,18-19,23-24,26-31H,6,9-11,13,17,20-22H2,1-5,7-8H3/b16-12+,18-14+,19-15+/t23-,24-,26+,27-,28-,29+,30-,31-/m1/s1.
What are the key properties of (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one?
(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one has a molecular weight of 700.77 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one is sourced from PubChem (CID 15953678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).