[5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol

C27H40O5Si — CID 152585409

IUPAC[5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol
SMILESCOCCOCOc1c(CO)cc(C23CC4CC(CC(C4)C2)C3)c(OC)c1C#C[Si](C)(C)C
InChIInChI=1S/C27H40O5Si/c1-29-7-8-31-18-32-25-22(17-28)13-24(26(30-2)23(25)6-9-33(3,4)5)27-14-19-10-20(15-27)12-21(11-19)16-27/h13,19-21,28H,7-8,10-12,14-18H2,1-5H3
InChIKeyYUIXRLJSLFSDEG-UHFFFAOYSA-N
MW472.70 g/mol
LogP4.88
Rot. Bonds9

About [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol

[5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol (PubChem CID 152585409) has the molecular formula C27H40O5Si and a molecular weight of 472.70 g/mol. Its IUPAC name is [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol.

Molecular Properties

Compound Name[5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol
PubChem CID152585409
Molecular FormulaC27H40O5Si
Molecular Weight472.70 g/mol
Exact Mass472.26
IUPAC Name[5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol
SMILESCOCCOCOc1c(CO)cc(C23CC4CC(CC(C4)C2)C3)c(OC)c1C#C[Si](C)(C)C
InChIInChI=1S/C27H40O5Si/c1-29-7-8-31-18-32-25-22(17-28)13-24(26(30-2)23(25)6-9-33(3,4)5)27-14-19-10-20(15-27)12-21(11-19)16-27/h13,19-21,28H,7-8,10-12,14-18H2,1-5H3
InChIKeyYUIXRLJSLFSDEG-UHFFFAOYSA-N
XLogP4.88
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 87929987
CID 87929987
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
CID 131719639
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597
5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde
CID 54151186
[3-bis(2,6-dimethoxyphenyl)phosphanyl-2-(2-methoxyethoxymethoxy)-5-methylphenyl]methanol
CID 171398166
methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
CID 169098452
[5-ethynyl-3-(hydroxymethyl)-2-[2-(2-methoxyethoxy)ethoxy]phenyl]methanol
CID 102421816

Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol?
The IUPAC name of [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol (CID 152585409) is [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol.
What is the SMILES notation for [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol?
The canonical SMILES for [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol is COCCOCOc1c(CO)cc(C23CC4CC(CC(C4)C2)C3)c(OC)c1C#C[Si](C)(C)C.
What is the InChIKey of [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol?
The InChIKey is YUIXRLJSLFSDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5Si/c1-29-7-8-31-18-32-25-22(17-28)13-24(26(30-2)23(25)6-9-33(3,4)5)27-14-19-10-20(15-27)12-21(11-19)16-27/h13,19-21,28H,7-8,10-12,14-18H2,1-5H3.
What are the key properties of [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol?
[5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol has a molecular weight of 472.70 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-4-methoxy-2-(2-methoxyethoxymethoxy)-3-(2-trimethylsilylethynyl)phenyl]methanol is sourced from PubChem (CID 152585409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).