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

C29H56O5Si — CID 11272247

IUPAC(1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
SMILESC=CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](O)CO)O2)O1
InChIInChI=1S/C29H56O5Si/c1-7-8-9-10-11-12-13-14-15-16-17-28(34-35(5,6)29(2,3)4)27-21-20-26(33-27)25-19-18-24(32-25)23(31)22-30/h7,23-28,30-31H,1,8-22H2,2-6H3/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyVWPHCFGUNZIROO-MUJQFDPKSA-N
MW512.85 g/mol
LogP6.91
Rot. Bonds17

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

(1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol (PubChem CID 11272247) has the molecular formula C29H56O5Si and a molecular weight of 512.85 g/mol. Its IUPAC name is (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
PubChem CID11272247
Molecular FormulaC29H56O5Si
Molecular Weight512.85 g/mol
Exact Mass512.39
IUPAC Name(1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
SMILESC=CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](O)CO)O2)O1
InChIInChI=1S/C29H56O5Si/c1-7-8-9-10-11-12-13-14-15-16-17-28(34-35(5,6)29(2,3)4)27-21-20-26(33-27)25-19-18-24(32-25)23(31)22-30/h7,23-28,30-31H,1,8-22H2,2-6H3/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyVWPHCFGUNZIROO-MUJQFDPKSA-N
XLogP6.91
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 101471318
(6aR,8S)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 134830804
1-[(4S,5S)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841869
1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841998
[(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
(2S,3R,5S)-2-prop-2-enyl-5-[3-tri(propan-2-yl)silyloxypropyl]oxolan-3-ol
CID 178184676
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138
(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
CID 57660973
1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-tris(prop-2-enyl)silylbutan-1-ol
CID 90124293

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol (CID 11272247) is (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol is C=CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](O)CO)O2)O1.
What is the InChIKey of (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
The InChIKey is VWPHCFGUNZIROO-MUJQFDPKSA-N. The full InChI is InChI=1S/C29H56O5Si/c1-7-8-9-10-11-12-13-14-15-16-17-28(34-35(5,6)29(2,3)4)27-21-20-26(33-27)25-19-18-24(32-25)23(31)22-30/h7,23-28,30-31H,1,8-22H2,2-6H3/t23-,24+,25-,26-,27+,28+/m0/s1.
What are the key properties of (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
(1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol has a molecular weight of 512.85 g/mol, XLogP of 6.91, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridec-12-enyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 11272247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).