(2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal

C40H79IO5Si2 — CID 10533475

IUPAC(2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal
SMILESCOCO[C@@H]([C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C/C(C)=C\[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C\I)[C@H](C)C=O
InChIInChI=1S/C40H79IO5Si2/c1-26(2)47(27(3)4,28(5)6)45-38(33(14)20-21-41)34(15)22-32(13)23-35(16)40(37(18)39(36(17)24-42)44-25-43-19)46-48(29(7)8,30(9)10)31(11)12/h20-22,24,26-31,33-40H,23,25H2,1-19H3/b21-20-,32-22-/t33-,34-,35-,36-,37+,38-,39-,40+/m1/s1
InChIKeyLMALELZTOZHZFK-APNMCFSDSA-N
MW823.14 g/mol
LogP12.76
Rot. Bonds24

About (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal

(2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal (PubChem CID 10533475) has the molecular formula C40H79IO5Si2 and a molecular weight of 823.14 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal
PubChem CID10533475
Molecular FormulaC40H79IO5Si2
Molecular Weight823.14 g/mol
Exact Mass822.45
IUPAC Name(2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal
SMILESCOCO[C@@H]([C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C/C(C)=C\[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C\I)[C@H](C)C=O
InChIInChI=1S/C40H79IO5Si2/c1-26(2)47(27(3)4,28(5)6)45-38(33(14)20-21-41)34(15)22-32(13)23-35(16)40(37(18)39(36(17)24-42)44-25-43-19)46-48(29(7)8,30(9)10)31(11)12/h20-22,24,26-31,33-40H,23,25H2,1-19H3/b21-20-,32-22-/t33-,34-,35-,36-,37+,38-,39-,40+/m1/s1
InChIKeyLMALELZTOZHZFK-APNMCFSDSA-N
XLogP12.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.14
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal with MolForge

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Related Compounds

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal
CID 134879522
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3Z,5S,6S,7S,8Z)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one
CID 15606396
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S,6S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one
CID 90736779
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3Z,5S,6S,7S,8Z)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one
CID 91868098
(2R,3R,4R,5R,6S,8Z,10S,11R,12S,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal
CID 11040124

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal?
The IUPAC name of (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal (CID 10533475) is (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal.
What is the SMILES notation for (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal?
The canonical SMILES for (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal is COCO[C@@H]([C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C/C(C)=C\[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C\I)[C@H](C)C=O.
What is the InChIKey of (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal?
The InChIKey is LMALELZTOZHZFK-APNMCFSDSA-N. The full InChI is InChI=1S/C40H79IO5Si2/c1-26(2)47(27(3)4,28(5)6)45-38(33(14)20-21-41)34(15)22-32(13)23-35(16)40(37(18)39(36(17)24-42)44-25-43-19)46-48(29(7)8,30(9)10)31(11)12/h20-22,24,26-31,33-40H,23,25H2,1-19H3/b21-20-,32-22-/t33-,34-,35-,36-,37+,38-,39-,40+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal?
(2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal has a molecular weight of 823.14 g/mol, XLogP of 12.76, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dienal is sourced from PubChem (CID 10533475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).