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

C38H58O3Si — CID 10054152

IUPACtert-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
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C38H58O3Si/c1-9-29(2)22-23-35-30(3)24-26-38(40-35)27-25-32(5)36(41-38)31(4)17-16-28-39-42(37(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34/h9-15,18-21,29-32,35-36H,1,16-17,22-28H2,2-8H3/t29-,30-,31-,32+,35+,36+,38-/m1/s1
InChIKeyFRHCJKYNDROTGV-PAYLTBBPSA-N
MW590.97 g/mol
LogP8.91
Rot. Bonds12

About 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

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 (PubChem CID 10054152) has the molecular formula C38H58O3Si and a molecular weight of 590.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10054152
Molecular FormulaC38H58O3Si
Molecular Weight590.97 g/mol
Exact Mass590.42
IUPAC Nametert-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
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C38H58O3Si/c1-9-29(2)22-23-35-30(3)24-26-38(40-35)27-25-32(5)36(41-38)31(4)17-16-28-39-42(37(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34/h9-15,18-21,29-32,35-36H,1,16-17,22-28H2,2-8H3/t29-,30-,31-,32+,35+,36+,38-/m1/s1
InChIKeyFRHCJKYNDROTGV-PAYLTBBPSA-N
XLogP8.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2S,3S,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
CID 10321645
tert-butyl-[[(2S,5R,6S)-5-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
CID 11134205
tert-butyl-diphenyl-[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoxy]silane
CID 10623532
tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane
CID 10875681
3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol
CID 11555801
[(2R,4R,6R)-2-[2-[(1S,2S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-methoxyoxan-4-yl]oxy-tert-butyl-diphenylsilane
CID 13818336
(2R,4S,6R,8R,9S)-2-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhex-2-enyl]-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-4-ol
CID 13945645
tert-butyl-[2-[(2S,4S)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]ethoxy]-diphenylsilane
CID 14164739
[(2R)-2-[(4R,5S,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-tert-butyl-diphenylsilane
CID 14683914
(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
(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol
CID 16202354
tert-butyl-[[(1R,2R)-2-[(4R)-6-ethenyl-2-methylidene-1,3-dioxan-4-yl]cyclopropyl]methoxy]-diphenylsilane
CID 17748184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2.
What is the InChIKey of 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?
The InChIKey is FRHCJKYNDROTGV-PAYLTBBPSA-N. The full InChI is InChI=1S/C38H58O3Si/c1-9-29(2)22-23-35-30(3)24-26-38(40-35)27-25-32(5)36(41-38)31(4)17-16-28-39-42(37(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34/h9-15,18-21,29-32,35-36H,1,16-17,22-28H2,2-8H3/t29-,30-,31-,32+,35+,36+,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 590.97 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10054152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).