(2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol

C39H64O5Si2 — CID 57409648

IUPAC(2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol
SMILESCO[C@H](/C=C/C=C(/C)C[C@H](CO)[C@H](C)[C@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H64O5Si2/c1-30(20-19-21-34(42-10)29-43-45(11,12)38(4,5)6)26-33(27-40)32(3)37(41)31(2)28-44-46(39(7,8)9,35-22-15-13-16-23-35)36-24-17-14-18-25-36/h13-25,31-34,37,40-41H,26-29H2,1-12H3/b21-19+,30-20-/t31-,32+,33-,34-,37-/m1/s1
InChIKeyQQFZCUJMYYHYQG-QEUQORNCSA-N
MW669.11 g/mol
LogP7.73
Rot. Bonds17

About (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol

(2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol (PubChem CID 57409648) has the molecular formula C39H64O5Si2 and a molecular weight of 669.11 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol
PubChem CID57409648
Molecular FormulaC39H64O5Si2
Molecular Weight669.11 g/mol
Exact Mass668.43
IUPAC Name(2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol
SMILESCO[C@H](/C=C/C=C(/C)C[C@H](CO)[C@H](C)[C@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H64O5Si2/c1-30(20-19-21-34(42-10)29-43-45(11,12)38(4,5)6)26-33(27-40)32(3)37(41)31(2)28-44-46(39(7,8)9,35-22-15-13-16-23-35)36-24-17-14-18-25-36/h13-25,31-34,37,40-41H,26-29H2,1-12H3/b21-19+,30-20-/t31-,32+,33-,34-,37-/m1/s1
InChIKeyQQFZCUJMYYHYQG-QEUQORNCSA-N
XLogP7.73
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.11
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol with MolForge

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Related Compounds

(E,4R,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2,5,7-trimethyloct-2-en-1-ol
CID 57387274
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
(2R,3S,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-7-ene-3,5-diol
CID 11133705
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208
(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
CID 71490044
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropanal
CID 11131691
(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
CID 101106261
2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]propane-1,3-diol
CID 69285405
(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
CID 102465380

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol (CID 57409648) is (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol is CO[C@H](/C=C/C=C(/C)C[C@H](CO)[C@H](C)[C@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol?
The InChIKey is QQFZCUJMYYHYQG-QEUQORNCSA-N. The full InChI is InChI=1S/C39H64O5Si2/c1-30(20-19-21-34(42-10)29-43-45(11,12)38(4,5)6)26-33(27-40)32(3)37(41)31(2)28-44-46(39(7,8)9,35-22-15-13-16-23-35)36-24-17-14-18-25-36/h13-25,31-34,37,40-41H,26-29H2,1-12H3/b21-19+,30-20-/t31-,32+,33-,34-,37-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol?
(2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol has a molecular weight of 669.11 g/mol, XLogP of 7.73, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[(2Z,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methylhepta-2,4-dienyl]-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexane-1,4-diol is sourced from PubChem (CID 57409648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).