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

C70H100O11Si2 — CID 131733237

IUPAC(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one
SMILESC=C1C[C@H](C[C@@H]2CC(=C)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc4ccccc4)CCC3=O)O2)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C70H100O11Si2/c1-51-41-58(37-39-69(10,11)70(73-13)66(71)36-35-59(80-70)47-65(81-82(14,15)67(4,5)6)53(3)76-50-74-48-54-25-19-16-20-26-54)78-61(42-51)46-62-44-52(2)43-60(79-62)45-57(75-49-55-31-33-56(72-12)34-32-55)38-40-77-83(68(7,8)9,63-27-21-17-22-28-63)64-29-23-18-24-30-64/h16-34,37,39,53,57-62,65H,1-2,35-36,38,40-50H2,3-15H3/b39-37+/t53-,57+,58+,59+,60+,61+,62-,65-,70-/m1/s1
InChIKeyDFSIPSGSFQOTJP-SNMILRLLSA-N
MW1173.73 g/mol
LogP14.57
Rot. Bonds28

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

(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one (PubChem CID 131733237) has the molecular formula C70H100O11Si2 and a molecular weight of 1173.73 g/mol. Its IUPAC name is (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one.

Molecular Properties

Compound Name(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one
PubChem CID131733237
Molecular FormulaC70H100O11Si2
Molecular Weight1173.73 g/mol
Exact Mass1172.68
IUPAC Name(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one
SMILESC=C1C[C@H](C[C@@H]2CC(=C)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc4ccccc4)CCC3=O)O2)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C70H100O11Si2/c1-51-41-58(37-39-69(10,11)70(73-13)66(71)36-35-59(80-70)47-65(81-82(14,15)67(4,5)6)53(3)76-50-74-48-54-25-19-16-20-26-54)78-61(42-51)46-62-44-52(2)43-60(79-62)45-57(75-49-55-31-33-56(72-12)34-32-55)38-40-77-83(68(7,8)9,63-27-21-17-22-28-63)64-29-23-18-24-30-64/h16-34,37,39,53,57-62,65H,1-2,35-36,38,40-50H2,3-15H3/b39-37+/t53-,57+,58+,59+,60+,61+,62-,65-,70-/m1/s1
InChIKeyDFSIPSGSFQOTJP-SNMILRLLSA-N
XLogP14.57
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.73
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one?
The IUPAC name of (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one (CID 131733237) is (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one.
What is the SMILES notation for (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one?
The canonical SMILES for (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one is C=C1C[C@H](C[C@@H]2CC(=C)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc4ccccc4)CCC3=O)O2)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1.
What is the InChIKey of (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one?
The InChIKey is DFSIPSGSFQOTJP-SNMILRLLSA-N. The full InChI is InChI=1S/C70H100O11Si2/c1-51-41-58(37-39-69(10,11)70(73-13)66(71)36-35-59(80-70)47-65(81-82(14,15)67(4,5)6)53(3)76-50-74-48-54-25-19-16-20-26-54)78-61(42-51)46-62-44-52(2)43-60(79-62)45-57(75-49-55-31-33-56(72-12)34-32-55)38-40-77-83(68(7,8)9,63-27-21-17-22-28-63)64-29-23-18-24-30-64/h16-34,37,39,53,57-62,65H,1-2,35-36,38,40-50H2,3-15H3/b39-37+/t53-,57+,58+,59+,60+,61+,62-,65-,70-/m1/s1.
What are the key properties of (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one?
(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one has a molecular weight of 1173.73 g/mol, XLogP of 14.57, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-[(E)-4-[(2R,6S)-6-[[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxyoxan-3-one is sourced from PubChem (CID 131733237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).