[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol

C34H58O4Si — CID 10816674

IUPAC[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol
SMILESCC(C)[Si](OCC[C@]1(CO)[C@H](CO)CC=C2[C@H]1CCC[C@]2(C)CCCOCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C34H58O4Si/c1-26(2)39(27(3)4,28(5)6)38-22-20-34(25-36)30(23-35)16-17-31-32(34)15-11-18-33(31,7)19-12-21-37-24-29-13-9-8-10-14-29/h8-10,13-14,17,26-28,30,32,35-36H,11-12,15-16,18-25H2,1-7H3/t30-,32+,33+,34-/m0/s1
InChIKeyQLTKKAQSOFJDKS-JZPVXCNCSA-N
MW558.92 g/mol
LogP8.29
Rot. Bonds15

About [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol

[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol (PubChem CID 10816674) has the molecular formula C34H58O4Si and a molecular weight of 558.92 g/mol. Its IUPAC name is [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol
PubChem CID10816674
Molecular FormulaC34H58O4Si
Molecular Weight558.92 g/mol
Exact Mass558.41
IUPAC Name[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol
SMILESCC(C)[Si](OCC[C@]1(CO)[C@H](CO)CC=C2[C@H]1CCC[C@]2(C)CCCOCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C34H58O4Si/c1-26(2)39(27(3)4,28(5)6)38-22-20-34(25-36)30(23-35)16-17-31-32(34)15-11-18-33(31,7)19-12-21-37-24-29-13-9-8-10-14-29/h8-10,13-14,17,26-28,30,32,35-36H,11-12,15-16,18-25H2,1-7H3/t30-,32+,33+,34-/m0/s1
InChIKeyQLTKKAQSOFJDKS-JZPVXCNCSA-N
XLogP8.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.92
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
CID 11269593
(2R,4Z,7R,8S)-7-[(4-methoxyphenyl)methoxy]-8-methyl-2-(phenylmethoxymethyl)-8-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7-tetrahydrooxocin-3-ol
CID 11714130
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
CID 165445921
2-[(1S,2R,3R,10S,13R,14S)-1-methyl-2-(3-phenylmethoxypropyl)-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-7,11-dien-14-yl]propan-2-ol
CID 10478136
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
[(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane
CID 139254996
2-[1-(2-phenylmethoxyethyl)cyclohexyl]ethanol
CID 59714985

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol (CID 10816674) is [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol is CC(C)[Si](OCC[C@]1(CO)[C@H](CO)CC=C2[C@H]1CCC[C@]2(C)CCCOCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol?
The InChIKey is QLTKKAQSOFJDKS-JZPVXCNCSA-N. The full InChI is InChI=1S/C34H58O4Si/c1-26(2)39(27(3)4,28(5)6)38-22-20-34(25-36)30(23-35)16-17-31-32(34)15-11-18-33(31,7)19-12-21-37-24-29-13-9-8-10-14-29/h8-10,13-14,17,26-28,30,32,35-36H,11-12,15-16,18-25H2,1-7H3/t30-,32+,33+,34-/m0/s1.
What are the key properties of [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol?
[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol has a molecular weight of 558.92 g/mol, XLogP of 8.29, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 10816674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).