(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one

C75H114O12Si3 — CID 131733245

IUPAC(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one
SMILESC=C1C[C@@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCc3ccc(OC)cc3)O2)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc3ccccc3)CCC2=O)C1
InChIInChI=1S/C75H114O12Si3/c1-55-45-61(41-43-74(12,13)75(78-15)70(76)40-39-62(85-75)51-69(87-89(18,19)72(6,7)8)56(2)81-54-79-52-57-29-23-20-24-30-57)83-63(46-55)48-65-50-66(86-88(16,17)71(3,4)5)49-64(84-65)47-60(80-53-58-35-37-59(77-14)38-36-58)42-44-82-90(73(9,10)11,67-31-25-21-26-32-67)68-33-27-22-28-34-68/h20-38,41,43,56,60-66,69H,1,39-40,42,44-54H2,2-19H3/b43-41+/t56-,60+,61+,62+,63+,64-,65+,66+,69-,75-/m1/s1
InChIKeyAWIHGIBYFUJKHU-RTXLPMATSA-N
MW1291.98 g/mol
LogP16.40
Rot. Bonds30

About (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one

(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one (PubChem CID 131733245) has the molecular formula C75H114O12Si3 and a molecular weight of 1291.98 g/mol. Its IUPAC name is (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one.

Molecular Properties

Compound Name(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one
PubChem CID131733245
Molecular FormulaC75H114O12Si3
Molecular Weight1291.98 g/mol
Exact Mass1290.76
IUPAC Name(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one
SMILESC=C1C[C@@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCc3ccc(OC)cc3)O2)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc3ccccc3)CCC2=O)C1
InChIInChI=1S/C75H114O12Si3/c1-55-45-61(41-43-74(12,13)75(78-15)70(76)40-39-62(85-75)51-69(87-89(18,19)72(6,7)8)56(2)81-54-79-52-57-29-23-20-24-30-57)83-63(46-55)48-65-50-66(86-88(16,17)71(3,4)5)49-64(84-65)47-60(80-53-58-35-37-59(77-14)38-36-58)42-44-82-90(73(9,10)11,67-31-25-21-26-32-67)68-33-27-22-28-34-68/h20-38,41,43,56,60-66,69H,1,39-40,42,44-54H2,2-19H3/b43-41+/t56-,60+,61+,62+,63+,64-,65+,66+,69-,75-/m1/s1
InChIKeyAWIHGIBYFUJKHU-RTXLPMATSA-N
XLogP16.40
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.98
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one?
The IUPAC name of (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one (CID 131733245) is (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one.
What is the SMILES notation for (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one?
The canonical SMILES for (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one is C=C1C[C@@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OCc3ccc(OC)cc3)O2)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc3ccccc3)CCC2=O)C1.
What is the InChIKey of (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one?
The InChIKey is AWIHGIBYFUJKHU-RTXLPMATSA-N. The full InChI is InChI=1S/C75H114O12Si3/c1-55-45-61(41-43-74(12,13)75(78-15)70(76)40-39-62(85-75)51-69(87-89(18,19)72(6,7)8)56(2)81-54-79-52-57-29-23-20-24-30-57)83-63(46-55)48-65-50-66(86-88(16,17)71(3,4)5)49-64(84-65)47-60(80-53-58-35-37-59(77-14)38-36-58)42-44-82-90(73(9,10)11,67-31-25-21-26-32-67)68-33-27-22-28-34-68/h20-38,41,43,56,60-66,69H,1,39-40,42,44-54H2,2-19H3/b43-41+/t56-,60+,61+,62+,63+,64-,65+,66+,69-,75-/m1/s1.
What are the key properties of (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one?
(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one has a molecular weight of 1291.98 g/mol, XLogP of 16.40, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxyoxan-3-one is sourced from PubChem (CID 131733245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).