(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol

C39H56O4Si — CID 14864914

IUPAC(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol
SMILESC=C[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)/C(C)=C/C[C@@H]1C[C@H](O)C[C@]2(C=C[C@H](C)[C@@H]([C@@H](C)CC)O2)O1
InChIInChI=1S/C39H56O4Si/c1-10-28(3)36-31(6)24-25-39(42-36)27-32(40)26-33(41-39)23-22-30(5)37(29(4)11-2)43-44(38(7,8)9,34-18-14-12-15-19-34)35-20-16-13-17-21-35/h11-22,24-25,28-29,31-33,36-37,40H,2,10,23,26-27H2,1,3-9H3/b30-22+/t28-,29-,31-,32-,33+,36+,37-,39+/m0/s1
InChIKeyLDWVXIZEKQXJDM-UKEOZXNJSA-N
MW616.96 g/mol
LogP7.96
Rot. Bonds11

About (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol

(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol (PubChem CID 14864914) has the molecular formula C39H56O4Si and a molecular weight of 616.96 g/mol. Its IUPAC name is (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol.

Molecular Properties

Compound Name(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol
PubChem CID14864914
Molecular FormulaC39H56O4Si
Molecular Weight616.96 g/mol
Exact Mass616.39
IUPAC Name(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol
SMILESC=C[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)/C(C)=C/C[C@@H]1C[C@H](O)C[C@]2(C=C[C@H](C)[C@@H]([C@@H](C)CC)O2)O1
InChIInChI=1S/C39H56O4Si/c1-10-28(3)36-31(6)24-25-39(42-36)27-32(40)26-33(41-39)23-22-30(5)37(29(4)11-2)43-44(38(7,8)9,34-18-14-12-15-19-34)35-20-16-13-17-21-35/h11-22,24-25,28-29,31-33,36-37,40H,2,10,23,26-27H2,1,3-9H3/b30-22+/t28-,29-,31-,32-,33+,36+,37-,39+/m0/s1
InChIKeyLDWVXIZEKQXJDM-UKEOZXNJSA-N
XLogP7.96
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol with MolForge

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Related Compounds

1-[Tert-butyl(diphenyl)silyl]oxy-5-(1,10-dioxaspiro[4.5]decan-2-yl)pentan-3-ol
CID 21583599
tert-butyl-[(4S)-5-[(2R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-4-methylpentoxy]-diphenylsilane
CID 11476513
(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 13871830
tert-butyl-[(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentoxy]-diphenylsilane
CID 10054152
(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 11061458
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propan-1-ol
CID 11169183
(5R,6R)-8-[tert-butyl(diphenyl)silyl]oxy-1-(3,6-dihydro-2H-pyran-6-yl)-5-methyl-6-triethylsilyloxyoctan-3-ol
CID 11250493
(2R,3R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,10-dioxaspiro[4.5]dec-6-en-2-yl)-2-methylpentan-3-ol
CID 11329413
(2S,5S,6S)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-2-ethenyl-5-methoxyoxan-2-ol
CID 11410205
(2R)-2-[(2S,5S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-5-(methoxymethoxy)-5-methyloxan-2-yl]propane-1,2-diol
CID 11444508
tert-butyl-[(3R,4R)-5-(1,10-dioxaspiro[4.5]dec-6-en-2-yl)-4-methyl-3-triethylsilyloxypentoxy]-diphenylsilane
CID 11467596
CID 11541528
CID 11541528

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol?
The IUPAC name of (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol (CID 14864914) is (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol.
What is the SMILES notation for (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol?
The canonical SMILES for (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol is C=C[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)/C(C)=C/C[C@@H]1C[C@H](O)C[C@]2(C=C[C@H](C)[C@@H]([C@@H](C)CC)O2)O1.
What is the InChIKey of (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol?
The InChIKey is LDWVXIZEKQXJDM-UKEOZXNJSA-N. The full InChI is InChI=1S/C39H56O4Si/c1-10-28(3)36-31(6)24-25-39(42-36)27-32(40)26-33(41-39)23-22-30(5)37(29(4)11-2)43-44(38(7,8)9,34-18-14-12-15-19-34)35-20-16-13-17-21-35/h11-22,24-25,28-29,31-33,36-37,40H,2,10,23,26-27H2,1,3-9H3/b30-22+/t28-,29-,31-,32-,33+,36+,37-,39+/m0/s1.
What are the key properties of (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol?
(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol has a molecular weight of 616.96 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-8-[(2E,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhepta-2,6-dienyl]-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-10-ol is sourced from PubChem (CID 14864914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).