(E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol

C29H56O4Si — CID 11477497

IUPAC(E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol
SMILESC=CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H](O)CC/C=C/CO)O1
InChIInChI=1S/C29H56O4Si/c1-7-8-9-10-11-12-13-14-15-18-21-28(33-34(5,6)29(2,3)4)27-23-22-26(32-27)25(31)20-17-16-19-24-30/h7,16,19,25-28,30-31H,1,8-15,17-18,20-24H2,2-6H3/b19-16+/t25-,26-,27+,28+/m0/s1
InChIKeyGOXLUZZHAVLUAZ-KYBZISDXSA-N
MW496.85 g/mol
LogP7.70
Rot. Bonds19

About (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol

(E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol (PubChem CID 11477497) has the molecular formula C29H56O4Si and a molecular weight of 496.85 g/mol. Its IUPAC name is (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol.

Molecular Properties

Compound Name(E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol
PubChem CID11477497
Molecular FormulaC29H56O4Si
Molecular Weight496.85 g/mol
Exact Mass496.39
IUPAC Name(E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol
SMILESC=CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H](O)CC/C=C/CO)O1
InChIInChI=1S/C29H56O4Si/c1-7-8-9-10-11-12-13-14-15-18-21-28(33-34(5,6)29(2,3)4)27-23-22-26(32-27)25(31)20-17-16-19-24-30/h7,16,19,25-28,30-31H,1,8-15,17-18,20-24H2,2-6H3/b19-16+/t25-,26-,27+,28+/m0/s1
InChIKeyGOXLUZZHAVLUAZ-KYBZISDXSA-N
XLogP7.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 57.70
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

(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
CID 11179481
(1R)-1-[(2R,5R)-5-[(1R)-1-tri(propan-2-yl)silyloxytridecyl]oxolan-2-yl]prop-2-en-1-ol
CID 11846081
(3E)-1-[tert-butyl(dimethyl)silyl]oxy-3-hexylnona-3,8-dien-2-ol
CID 101365455
[(2R,3aS,5R,7Z,9aS)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]methanol
CID 138963584
[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
CID 138963627
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138
(11Z,14Z)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]icosa-11,14-dien-2-ol
CID 140750200
1-[2-[Tert-butyl(dimethyl)silyl]oxyethoxy]icosa-11,14-dien-2-ol
CID 154344626
(1R)-1-[(4S,5S)-5-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]tetradec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 158362038
(3S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(3-hydroxypropyl)oxan-3-ol
CID 173756638
[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol
CID 10450947
(E)-11-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undec-1-en-3-ol
CID 10668728

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol?
The IUPAC name of (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol (CID 11477497) is (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol.
What is the SMILES notation for (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol?
The canonical SMILES for (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol is C=CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H](O)CC/C=C/CO)O1.
What is the InChIKey of (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol?
The InChIKey is GOXLUZZHAVLUAZ-KYBZISDXSA-N. The full InChI is InChI=1S/C29H56O4Si/c1-7-8-9-10-11-12-13-14-15-18-21-28(33-34(5,6)29(2,3)4)27-23-22-26(32-27)25(31)20-17-16-19-24-30/h7,16,19,25-28,30-31H,1,8-15,17-18,20-24H2,2-6H3/b19-16+/t25-,26-,27+,28+/m0/s1.
What are the key properties of (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol?
(E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol has a molecular weight of 496.85 g/mol, XLogP of 7.70, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]hex-2-ene-1,6-diol is sourced from PubChem (CID 11477497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).