(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol

C22H38O3Si — CID 101358520

IUPAC(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol
SMILESC=C(C[C@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C22H38O3Si/c1-17(19(3)24-16-20-12-10-9-11-13-20)14-21(23)15-18(2)25-26(7,8)22(4,5)6/h9-13,18-19,21,23H,1,14-16H2,2-8H3/t18-,19+,21-/m0/s1
InChIKeyVZLRISGTTISYIP-ZVDOUQERSA-N
MW378.63 g/mol
LogP5.70
Rot. Bonds10

About (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol

(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol (PubChem CID 101358520) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol.

Molecular Properties

Compound Name(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol
PubChem CID101358520
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol
SMILESC=C(C[C@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C22H38O3Si/c1-17(19(3)24-16-20-12-10-9-11-13-20)14-21(23)15-18(2)25-26(7,8)22(4,5)6/h9-13,18-19,21,23H,1,14-16H2,2-8H3/t18-,19+,21-/m0/s1
InChIKeyVZLRISGTTISYIP-ZVDOUQERSA-N
XLogP5.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.70
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

(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-1-phenylpentan-1-ol
CID 10542729
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
(Z,2S,3S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxydec-5-en-3-ol
CID 53387980
(Z,2R,3R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxydec-5-en-3-ol
CID 53388286
tert-butyl-dimethyl-[(2S)-3-methylidene-5-phenylpentan-2-yl]oxysilane
CID 101349147
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
CID 101258878
(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoic acid
CID 25180974
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089

Frequently Asked Questions

What is the IUPAC name of (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol?
The IUPAC name of (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol (CID 101358520) is (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol.
What is the SMILES notation for (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol?
The canonical SMILES for (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol is C=C(C[C@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)OCc1ccccc1.
What is the InChIKey of (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol?
The InChIKey is VZLRISGTTISYIP-ZVDOUQERSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-17(19(3)24-16-20-12-10-9-11-13-20)14-21(23)15-18(2)25-26(7,8)22(4,5)6/h9-13,18-19,21,23H,1,14-16H2,2-8H3/t18-,19+,21-/m0/s1.
What are the key properties of (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol?
(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol has a molecular weight of 378.63 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol is sourced from PubChem (CID 101358520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).