(2R,3R,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-dien-1-ol

C40H81IO5Si2 — CID 10819248

IUPAC(2R,3R,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-dien-1-ol
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)CO
InChIInChI=1S/C40H81IO5Si2/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/h20-22,26-31,33-40,42H,23-25H2,1-19H3/b21-20-,32-22-/t33-,34-,35-,36-,37+,38-,39-,40+/m1/s1
InChIKeyISMLRCFJQFWNTE-APNMCFSDSA-N
MW825.16 g/mol
LogP12.55
Rot. Bonds24

About (2R,3R,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-dien-1-ol

(2R,3R,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-dien-1-ol (PubChem CID 10819248) has the molecular formula C40H81IO5Si2 and a molecular weight of 825.16 g/mol. Its IUPAC name is (2R,3R,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-dien-1-ol.

Molecular Properties

Compound Name(2R,3R,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-dien-1-ol
PubChem CID10819248
Molecular FormulaC40H81IO5Si2
Molecular Weight825.16 g/mol
Exact Mass824.47
IUPAC Name(2R,3R,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-dien-1-ol
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)CO
InChIInChI=1S/C40H81IO5Si2/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/h20-22,26-31,33-40,42H,23-25H2,1-19H3/b21-20-,32-22-/t33-,34-,35-,36-,37+,38-,39-,40+/m1/s1
InChIKeyISMLRCFJQFWNTE-APNMCFSDSA-N
XLogP12.55
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.16
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3R,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-dien-1-ol with MolForge

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Related Compounds

(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-ol
CID 44254188
tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
CID 134932612
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(E,2R)-4-iodobut-3-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252529
(1E,3R,4S,6R,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraene-4,6,18-triol
CID 139252532
(4R,6S,7S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9-dimethyl-2-(trimethylsilylmethyl)dec-1-en-4-ol
CID 162404500
(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol
CID 58346380
(Z)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10-pentamethyltridec-11-ene-1,9-diol
CID 58762102
(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-iodo-6-(methoxymethoxy)-5,7-dimethyldec-8-en-3-yn-2-ol
CID 58999820
(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
CID 59678389
(Z,2S,5S,6R,7S)-1-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9-iodo-6-(methoxymethoxy)-5,7-dimethyldec-8-en-3-yn-2-ol
CID 89290015

Frequently Asked Questions

What is the IUPAC name of (2R,3R,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-dien-1-ol?
The IUPAC name of (2R,3R,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-dien-1-ol (CID 10819248) is (2R,3R,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-dien-1-ol.
What is the SMILES notation for (2R,3R,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-dien-1-ol?
The canonical SMILES for (2R,3R,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-dien-1-ol 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)CO.
What is the InChIKey of (2R,3R,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-dien-1-ol?
The InChIKey is ISMLRCFJQFWNTE-APNMCFSDSA-N. The full InChI is InChI=1S/C40H81IO5Si2/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/h20-22,26-31,33-40,42H,23-25H2,1-19H3/b21-20-,32-22-/t33-,34-,35-,36-,37+,38-,39-,40+/m1/s1.
What are the key properties of (2R,3R,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-dien-1-ol?
(2R,3R,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-dien-1-ol has a molecular weight of 825.16 g/mol, XLogP of 12.55, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,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-dien-1-ol is sourced from PubChem (CID 10819248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).