tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane

C32H44O3Si — CID 135055431

IUPACtert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
SMILESCC#CC[C@H]1OC2(CC[C@H](C)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)CC[C@@H]1C
InChIInChI=1S/C32H44O3Si/c1-7-8-19-29-25(2)20-22-32(34-29)23-21-26(3)30(35-32)24-33-36(31(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,25-26,29-30H,19-24H2,1-6H3/t25-,26-,29+,30-,32?/m0/s1
InChIKeyTXNVNMKQOJJRFT-FWCZMPNHSA-N
MW504.79 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane

tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane (PubChem CID 135055431) has the molecular formula C32H44O3Si and a molecular weight of 504.79 g/mol. Its IUPAC name is tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
PubChem CID135055431
Molecular FormulaC32H44O3Si
Molecular Weight504.79 g/mol
Exact Mass504.31
IUPAC Nametert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
SMILESCC#CC[C@H]1OC2(CC[C@H](C)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)CC[C@@H]1C
InChIInChI=1S/C32H44O3Si/c1-7-8-19-29-25(2)20-22-32(34-29)23-21-26(3)30(35-32)24-33-36(31(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,25-26,29-30H,19-24H2,1-6H3/t25-,26-,29+,30-,32?/m0/s1
InChIKeyTXNVNMKQOJJRFT-FWCZMPNHSA-N
XLogP6.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
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(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
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1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane (CID 135055431) is tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane is CC#CC[C@H]1OC2(CC[C@H](C)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)CC[C@@H]1C.
What is the InChIKey of tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane?
The InChIKey is TXNVNMKQOJJRFT-FWCZMPNHSA-N. The full InChI is InChI=1S/C32H44O3Si/c1-7-8-19-29-25(2)20-22-32(34-29)23-21-26(3)30(35-32)24-33-36(31(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,25-26,29-30H,19-24H2,1-6H3/t25-,26-,29+,30-,32?/m0/s1.
What are the key properties of tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane has a molecular weight of 504.79 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 135055431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).