(E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol

C52H106O7Si4 — CID 101432329

IUPAC(E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C(O)C/C=C/[Si](C)(C)C)[C@@H](C)C[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C52H106O7Si4/c1-22-38(11)35-39(12)49(58-62(26-5,27-6)28-7)44(17)50-42(15)46(54-18)37-52(56-50)47(57-61(23-2,24-3)25-4)36-40(13)48(55-52)43(16)51(59-63(29-8,30-9)31-10)41(14)45(53)33-32-34-60(19,20)21/h22,32,34,39-51,53H,23-31,33,35-37H2,1-21H3/b34-32+,38-22+/t39-,40-,41-,42+,43+,44+,45?,46+,47-,48-,49-,50-,51-,52+/m0/s1
InChIKeyRXWXMZHHBOIVFG-BHODXDFQSA-N
MW955.76 g/mol
LogP14.80
Rot. Bonds28

About (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol

(E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol (PubChem CID 101432329) has the molecular formula C52H106O7Si4 and a molecular weight of 955.76 g/mol. Its IUPAC name is (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol.

Molecular Properties

Compound Name(E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol
PubChem CID101432329
Molecular FormulaC52H106O7Si4
Molecular Weight955.76 g/mol
Exact Mass954.70
IUPAC Name(E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C(O)C/C=C/[Si](C)(C)C)[C@@H](C)C[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C52H106O7Si4/c1-22-38(11)35-39(12)49(58-62(26-5,27-6)28-7)44(17)50-42(15)46(54-18)37-52(56-50)47(57-61(23-2,24-3)25-4)36-40(13)48(55-52)43(16)51(59-63(29-8,30-9)31-10)41(14)45(53)33-32-34-60(19,20)21/h22,32,34,39-51,53H,23-31,33,35-37H2,1-21H3/b34-32+,38-22+/t39-,40-,41-,42+,43+,44+,45?,46+,47-,48-,49-,50-,51-,52+/m0/s1
InChIKeyRXWXMZHHBOIVFG-BHODXDFQSA-N
XLogP14.80
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.76
LogP ≤ 514.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol with MolForge

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Related Compounds

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CID 11598885
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CID 170682640
2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682798
(2R,3R,4R,5S,6R)-2-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 11039463
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 11123792
(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 11365849
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
CID 25185357
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(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
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(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
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Frequently Asked Questions

What is the IUPAC name of (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol?
The IUPAC name of (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol (CID 101432329) is (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol.
What is the SMILES notation for (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol?
The canonical SMILES for (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol is C/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C(O)C/C=C/[Si](C)(C)C)[C@@H](C)C[C@@H]2O[Si](CC)(CC)CC.
What is the InChIKey of (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol?
The InChIKey is RXWXMZHHBOIVFG-BHODXDFQSA-N. The full InChI is InChI=1S/C52H106O7Si4/c1-22-38(11)35-39(12)49(58-62(26-5,27-6)28-7)44(17)50-42(15)46(54-18)37-52(56-50)47(57-61(23-2,24-3)25-4)36-40(13)48(55-52)43(16)51(59-63(29-8,30-9)31-10)41(14)45(53)33-32-34-60(19,20)21/h22,32,34,39-51,53H,23-31,33,35-37H2,1-21H3/b34-32+,38-22+/t39-,40-,41-,42+,43+,44+,45?,46+,47-,48-,49-,50-,51-,52+/m0/s1.
What are the key properties of (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol?
(E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol has a molecular weight of 955.76 g/mol, XLogP of 14.80, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6S,7R)-7-[(2S,3R,4R,6R,8S,9S,11S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methyl-6-triethylsilyloxy-1-trimethylsilyloct-1-en-4-ol is sourced from PubChem (CID 101432329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).