(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol

C24H38O3Si — CID 134841088

IUPAC(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol
SMILESC=C[C@H](OCc1ccccc1)[C@H](C#CC(O)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H38O3Si/c1-8-10-16-21(25)17-18-23(27-28(6,7)24(3,4)5)22(9-2)26-19-20-14-12-11-13-15-20/h9,11-15,21-23,25H,2,8,10,16,19H2,1,3-7H3/t21?,22-,23-/m0/s1
InChIKeyIDSDHIPLCFTEIM-KXNJDZORSA-N
MW402.65 g/mol
LogP5.70
Rot. Bonds10

About (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol

(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol (PubChem CID 134841088) has the molecular formula C24H38O3Si and a molecular weight of 402.65 g/mol. Its IUPAC name is (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol.

Molecular Properties

Compound Name(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol
PubChem CID134841088
Molecular FormulaC24H38O3Si
Molecular Weight402.65 g/mol
Exact Mass402.26
IUPAC Name(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol
SMILESC=C[C@H](OCc1ccccc1)[C@H](C#CC(O)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H38O3Si/c1-8-10-16-21(25)17-18-23(27-28(6,7)24(3,4)5)22(9-2)26-19-20-14-12-11-13-15-20/h9,11-15,21-23,25H,2,8,10,16,19H2,1,3-7H3/t21?,22-,23-/m0/s1
InChIKeyIDSDHIPLCFTEIM-KXNJDZORSA-N
XLogP5.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
(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
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681

Frequently Asked Questions

What is the IUPAC name of (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol?
The IUPAC name of (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol (CID 134841088) is (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol.
What is the SMILES notation for (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol?
The canonical SMILES for (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol is C=C[C@H](OCc1ccccc1)[C@H](C#CC(O)CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol?
The InChIKey is IDSDHIPLCFTEIM-KXNJDZORSA-N. The full InChI is InChI=1S/C24H38O3Si/c1-8-10-16-21(25)17-18-23(27-28(6,7)24(3,4)5)22(9-2)26-19-20-14-12-11-13-15-20/h9,11-15,21-23,25H,2,8,10,16,19H2,1,3-7H3/t21?,22-,23-/m0/s1.
What are the key properties of (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol?
(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol has a molecular weight of 402.65 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 (8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol is sourced from PubChem (CID 134841088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).