(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol

C21H36O3Si — CID 46910423

IUPAC(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
SMILESC=C[C@H](O)[C@H](OCc1ccccc1)[C@@H](CCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-8-13-19(24-25(6,7)21(3,4)5)20(18(22)9-2)23-16-17-14-11-10-12-15-17/h9-12,14-15,18-20,22H,2,8,13,16H2,1,3-7H3/t18-,19+,20-/m0/s1
InChIKeyOFEQDJKYPGAHTP-ZCNNSNEGSA-N
MW364.60 g/mol
LogP5.31
Rot. Bonds10

About (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol

(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol (PubChem CID 46910423) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
PubChem CID46910423
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
SMILESC=C[C@H](O)[C@H](OCc1ccccc1)[C@@H](CCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-8-13-19(24-25(6,7)21(3,4)5)20(18(22)9-2)23-16-17-14-11-10-12-15-17/h9-12,14-15,18-20,22H,2,8,13,16H2,1,3-7H3/t18-,19+,20-/m0/s1
InChIKeyOFEQDJKYPGAHTP-ZCNNSNEGSA-N
XLogP5.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.31
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

ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol
CID 134841088
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhept-6-enoxy]-dimethylsilane
CID 11113361
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal
CID 101388981
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
CID 102465386

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol?
The IUPAC name of (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol (CID 46910423) is (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol?
The canonical SMILES for (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol is C=C[C@H](O)[C@H](OCc1ccccc1)[C@@H](CCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol?
The InChIKey is OFEQDJKYPGAHTP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-8-13-19(24-25(6,7)21(3,4)5)20(18(22)9-2)23-16-17-14-11-10-12-15-17/h9-12,14-15,18-20,22H,2,8,13,16H2,1,3-7H3/t18-,19+,20-/m0/s1.
What are the key properties of (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol?
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol has a molecular weight of 364.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol is sourced from PubChem (CID 46910423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).