[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate

C37H65IO6Si — CID 15946964

IUPAC[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate
SMILESCC[C@@H](OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C/I
InChIInChI=1S/C37H65IO6Si/c1-14-34(28(9)19-20-38)44-37(40)31(12)35(39)30(11)36(42-23-32-15-17-33(41-13)18-16-32)29(10)21-27(8)22-43-45(24(2)3,25(4)5)26(6)7/h15-20,24-31,34-36,39H,14,21-23H2,1-13H3/b20-19+/t27-,28-,29+,30+,31-,34-,35+,36+/m1/s1
InChIKeyLGTYRDMZWYDOQT-VEOVSDLWSA-N
MW760.91 g/mol
LogP9.97
Rot. Bonds21

About [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate

[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate (PubChem CID 15946964) has the molecular formula C37H65IO6Si and a molecular weight of 760.91 g/mol. Its IUPAC name is [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate.

Molecular Properties

Compound Name[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate
PubChem CID15946964
Molecular FormulaC37H65IO6Si
Molecular Weight760.91 g/mol
Exact Mass760.36
IUPAC Name[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate
SMILESCC[C@@H](OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C/I
InChIInChI=1S/C37H65IO6Si/c1-14-34(28(9)19-20-38)44-37(40)31(12)35(39)30(11)36(42-23-32-15-17-33(41-13)18-16-32)29(10)21-27(8)22-43-45(24(2)3,25(4)5)26(6)7/h15-20,24-31,34-36,39H,14,21-23H2,1-13H3/b20-19+/t27-,28-,29+,30+,31-,34-,35+,36+/m1/s1
InChIKeyLGTYRDMZWYDOQT-VEOVSDLWSA-N
XLogP9.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate with MolForge

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Related Compounds

(Z,2S,3S,4S,5R,8S,10S,11R,12S)-14-iodo-1,11-bis[(4-methoxyphenyl)methoxy]-2,4,8,10,12-pentamethyltetradec-13-ene-3,5-diol
CID 102174802
(E,2R,3R,6S,7S,8R,9S,10S)-11-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,6,8,10-tetramethyl-9-phenylmethoxy-1-tri(propan-2-yl)silyloxyundec-4-en-3-ol
CID 53494607
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane
CID 11105007
methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
CID 10985790
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate
CID 87287062
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate?
The IUPAC name of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate (CID 15946964) is [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate.
What is the SMILES notation for [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate?
The canonical SMILES for [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate is CC[C@@H](OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc1ccc(OC)cc1)[C@@H](C)C[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C/I.
What is the InChIKey of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate?
The InChIKey is LGTYRDMZWYDOQT-VEOVSDLWSA-N. The full InChI is InChI=1S/C37H65IO6Si/c1-14-34(28(9)19-20-38)44-37(40)31(12)35(39)30(11)36(42-23-32-15-17-33(41-13)18-16-32)29(10)21-27(8)22-43-45(24(2)3,25(4)5)26(6)7/h15-20,24-31,34-36,39H,14,21-23H2,1-13H3/b20-19+/t27-,28-,29+,30+,31-,34-,35+,36+/m1/s1.
What are the key properties of [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate?
[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate has a molecular weight of 760.91 g/mol, XLogP of 9.97, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R,3S,4S,5S,6S,8R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8-tetramethyl-9-tri(propan-2-yl)silyloxynonanoate is sourced from PubChem (CID 15946964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).