3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol

C29H44O3Si — CID 101483841

IUPAC3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol
SMILESCC(C)(C)c1ccc(C2CC(O)(C#CC(C[C@H]3CCCCC34OCCO4)[Si](C)(C)C)C2)cc1
InChIInChI=1S/C29H44O3Si/c1-27(2,3)24-12-10-22(11-13-24)23-20-28(30,21-23)16-14-26(33(4,5)6)19-25-9-7-8-15-29(25)31-17-18-32-29/h10-13,23,25-26,30H,7-9,15,17-21H2,1-6H3/t23?,25-,26?,28?/m1/s1
InChIKeyWANRZYRHPOEHBX-XTQVYNAZSA-N
MW468.75 g/mol
LogP6.63
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol

3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol (PubChem CID 101483841) has the molecular formula C29H44O3Si and a molecular weight of 468.75 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol
PubChem CID101483841
Molecular FormulaC29H44O3Si
Molecular Weight468.75 g/mol
Exact Mass468.31
IUPAC Name3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol
SMILESCC(C)(C)c1ccc(C2CC(O)(C#CC(C[C@H]3CCCCC34OCCO4)[Si](C)(C)C)C2)cc1
InChIInChI=1S/C29H44O3Si/c1-27(2,3)24-12-10-22(11-13-24)23-20-28(30,21-23)16-14-26(33(4,5)6)19-25-9-7-8-15-29(25)31-17-18-32-29/h10-13,23,25-26,30H,7-9,15,17-21H2,1-6H3/t23?,25-,26?,28?/m1/s1
InChIKeyWANRZYRHPOEHBX-XTQVYNAZSA-N
XLogP6.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 56.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol (CID 101483841) is 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol is CC(C)(C)c1ccc(C2CC(O)(C#CC(C[C@H]3CCCCC34OCCO4)[Si](C)(C)C)C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol?
The InChIKey is WANRZYRHPOEHBX-XTQVYNAZSA-N. The full InChI is InChI=1S/C29H44O3Si/c1-27(2,3)24-12-10-22(11-13-24)23-20-28(30,21-23)16-14-26(33(4,5)6)19-25-9-7-8-15-29(25)31-17-18-32-29/h10-13,23,25-26,30H,7-9,15,17-21H2,1-6H3/t23?,25-,26?,28?/m1/s1.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol?
3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol has a molecular weight of 468.75 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[4-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-3-trimethylsilylbut-1-ynyl]cyclobutan-1-ol is sourced from PubChem (CID 101483841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).