[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate

C45H79IO5SiSn — CID 11125915

IUPAC[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate
SMILESCCCC[Sn](/C=C/[C@H](C/C=C/C=C\C(=O)O[C@H](C)CCC/C=C/C=C/[C@H]1C[C@H](C/C=C\I)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C33H52IO5Si.3C4H9.Sn/c1-10-28(39-40(8,9)32(3,4)5)21-17-14-18-24-31(35)36-27(2)20-15-12-11-13-16-22-29-26-30(23-19-25-34)38-33(6,7)37-29;3*1-3-4-2;/h1,10-11,13-14,16-19,22,24-25,27-30H,12,15,20-21,23,26H2,2-9H3;3*1,3-4H2,2H3;/b10-1?,13-11+,17-14+,22-16+,24-18-,25-19-;;;;/t27-,28-,29+,30+;;;;/m1..../s1
InChIKeyARANZHLCJHVVRE-GEBCTFAYSA-N
MW973.82 g/mol
LogP14.29
Rot. Bonds26

About [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate

[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate (PubChem CID 11125915) has the molecular formula C45H79IO5SiSn and a molecular weight of 973.82 g/mol. Its IUPAC name is [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate.

Molecular Properties

Compound Name[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate
PubChem CID11125915
Molecular FormulaC45H79IO5SiSn
Molecular Weight973.82 g/mol
Exact Mass974.38
IUPAC Name[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate
SMILESCCCC[Sn](/C=C/[C@H](C/C=C/C=C\C(=O)O[C@H](C)CCC/C=C/C=C/[C@H]1C[C@H](C/C=C\I)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C33H52IO5Si.3C4H9.Sn/c1-10-28(39-40(8,9)32(3,4)5)21-17-14-18-24-31(35)36-27(2)20-15-12-11-13-16-22-29-26-30(23-19-25-34)38-33(6,7)37-29;3*1-3-4-2;/h1,10-11,13-14,16-19,22,24-25,27-30H,12,15,20-21,23,26H2,2-9H3;3*1,3-4H2,2H3;/b10-1?,13-11+,17-14+,22-16+,24-18-,25-19-;;;;/t27-,28-,29+,30+;;;;/m1..../s1
InChIKeyARANZHLCJHVVRE-GEBCTFAYSA-N
XLogP14.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.82
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate with MolForge

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Related Compounds

(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
[(2R,6E,8E,10R,12S,14Z)-10,12-bis(triethylsilyloxy)-15-trimethylstannylpentadeca-6,8,14-trien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-2,4,8-trienoate
CID 11147490
(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enal
CID 11474485
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 46849961
(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal
CID 134886681
6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 135011565
ethyl (2E,4E,6E,8E,10E,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 89570876
ethyl (2Z,4E,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)deca-2,4-dienoate
CID 89996375
ethyl (13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 173509289
ethyl (2E,4E,6E,8E,10E)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 173556013

Frequently Asked Questions

What is the IUPAC name of [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate?
The IUPAC name of [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate (CID 11125915) is [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate.
What is the SMILES notation for [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate?
The canonical SMILES for [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate is CCCC[Sn](/C=C/[C@H](C/C=C/C=C\C(=O)O[C@H](C)CCC/C=C/C=C/[C@H]1C[C@H](C/C=C\I)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate?
The InChIKey is ARANZHLCJHVVRE-GEBCTFAYSA-N. The full InChI is InChI=1S/C33H52IO5Si.3C4H9.Sn/c1-10-28(39-40(8,9)32(3,4)5)21-17-14-18-24-31(35)36-27(2)20-15-12-11-13-16-22-29-26-30(23-19-25-34)38-33(6,7)37-29;3*1-3-4-2;/h1,10-11,13-14,16-19,22,24-25,27-30H,12,15,20-21,23,26H2,2-9H3;3*1,3-4H2,2H3;/b10-1?,13-11+,17-14+,22-16+,24-18-,25-19-;;;;/t27-,28-,29+,30+;;;;/m1..../s1.
What are the key properties of [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate?
[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate has a molecular weight of 973.82 g/mol, XLogP of 14.29, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-tributylstannylnona-2,4,8-trienoate is sourced from PubChem (CID 11125915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).