1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol

C35H58O3Si — CID 117070478

IUPAC1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol
SMILESCC(C)C(CO[Si](C(C)C)(C(C)C)C(C)C)C1CC2(C)C=CC1CC2(O)/C=C/[C@H](C)COCc1ccccc1
InChIInChI=1S/C35H58O3Si/c1-25(2)33(24-38-39(26(3)4,27(5)6)28(7)8)32-21-34(10)18-17-31(32)20-35(34,36)19-16-29(9)22-37-23-30-14-12-11-13-15-30/h11-19,25-29,31-33,36H,20-24H2,1-10H3/b19-16+/t29-,31?,32?,33?,34?,35?/m0/s1
InChIKeySKVIFVQYJRCLER-BGULKOIQSA-N
MW554.93 g/mol
LogP9.19
Rot. Bonds14

About 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol

1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 117070478) has the molecular formula C35H58O3Si and a molecular weight of 554.93 g/mol. Its IUPAC name is 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol
PubChem CID117070478
Molecular FormulaC35H58O3Si
Molecular Weight554.93 g/mol
Exact Mass554.42
IUPAC Name1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol
SMILESCC(C)C(CO[Si](C(C)C)(C(C)C)C(C)C)C1CC2(C)C=CC1CC2(O)/C=C/[C@H](C)COCc1ccccc1
InChIInChI=1S/C35H58O3Si/c1-25(2)33(24-38-39(26(3)4,27(5)6)28(7)8)32-21-34(10)18-17-31(32)20-35(34,36)19-16-29(9)22-37-23-30-14-12-11-13-15-30/h11-19,25-29,31-33,36H,20-24H2,1-10H3/b19-16+/t29-,31?,32?,33?,34?,35?/m0/s1
InChIKeySKVIFVQYJRCLER-BGULKOIQSA-N
XLogP9.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-3-tri(propan-2-yl)silyloxypropanoate
CID 10089317
(5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol
CID 134944001
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
[(E)-2-(phenylmethoxymethyl)but-2-enoxy]-tri(propan-2-yl)silane
CID 102420728
[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
CID 135014115
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
[(2R)-4,4-dibromo-2-methylbut-3-enoxy]methylbenzene
CID 124579108
dimethyl-[(E,4R)-4-methyl-5-phenylmethoxypent-2-enyl]-phenylsilane
CID 15316565
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
5-methyl-5-(phenylmethoxymethyl)-2-propan-2-yl-1,3-dioxane
CID 18977333
(Z,1R,5R)-5-methyl-1-phenyl-6-phenylmethoxyhex-3-en-1-ol
CID 15043730

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol (CID 117070478) is 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol is CC(C)C(CO[Si](C(C)C)(C(C)C)C(C)C)C1CC2(C)C=CC1CC2(O)/C=C/[C@H](C)COCc1ccccc1.
What is the InChIKey of 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is SKVIFVQYJRCLER-BGULKOIQSA-N. The full InChI is InChI=1S/C35H58O3Si/c1-25(2)33(24-38-39(26(3)4,27(5)6)28(7)8)32-21-34(10)18-17-31(32)20-35(34,36)19-16-29(9)22-37-23-30-14-12-11-13-15-30/h11-19,25-29,31-33,36H,20-24H2,1-10H3/b19-16+/t29-,31?,32?,33?,34?,35?/m0/s1.
What are the key properties of 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol?
1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 554.93 g/mol, XLogP of 9.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 117070478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).