(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol

C33H66O8Si — CID 10483974

IUPAC(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CO)O2)O1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H66O8Si/c1-33(2,3)42(5,6)39-23-15-17-26(38-25-37-4)16-13-11-9-7-8-10-12-14-18-27(35)29-19-21-31(40-29)32-22-20-30(41-32)28(36)24-34/h26-32,34-36H,7-25H2,1-6H3/t26-,27-,28+,29-,30-,31-,32-/m1/s1
InChIKeyFUPGUCMSHDINRG-KIBGMTCCSA-N
MW618.97 g/mol
LogP6.49
Rot. Bonds23

About (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol

(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol (PubChem CID 10483974) has the molecular formula C33H66O8Si and a molecular weight of 618.97 g/mol. Its IUPAC name is (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
PubChem CID10483974
Molecular FormulaC33H66O8Si
Molecular Weight618.97 g/mol
Exact Mass618.45
IUPAC Name(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CO)O2)O1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H66O8Si/c1-33(2,3)42(5,6)39-23-15-17-26(38-25-37-4)16-13-11-9-7-8-10-12-14-18-27(35)29-19-21-31(40-29)32-22-20-30(41-32)28(36)24-34/h26-32,34-36H,7-25H2,1-6H3/t26-,27-,28+,29-,30-,31-,32-/m1/s1
InChIKeyFUPGUCMSHDINRG-KIBGMTCCSA-N
XLogP6.49
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.97
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 87530115
(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 11533144
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-methoxy-1,12-bis(methoxymethoxy)-15-oxopentadecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
CID 10581540
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(2R)-2-[(2R,5R)-5-[(2R,5R)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)ethanol
CID 11858859
(6R)-6-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-6-(2-trimethylsilylethoxymethoxy)hexan-1-ol
CID 10605526
(2S)-4-[(2R,8R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25034378
(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol
CID 71567433
tert-butyl-[10-(methoxymethoxy)-10-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]deca-1,8-diyn-5-yl]oxy-dimethylsilane
CID 76585895
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol (CID 10483974) is (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol is COCO[C@H](CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CO)O2)O1)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
The InChIKey is FUPGUCMSHDINRG-KIBGMTCCSA-N. The full InChI is InChI=1S/C33H66O8Si/c1-33(2,3)42(5,6)39-23-15-17-26(38-25-37-4)16-13-11-9-7-8-10-12-14-18-27(35)29-19-21-31(40-29)32-22-20-30(41-32)28(36)24-34/h26-32,34-36H,7-25H2,1-6H3/t26-,27-,28+,29-,30-,31-,32-/m1/s1.
What are the key properties of (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol?
(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol has a molecular weight of 618.97 g/mol, XLogP of 6.49, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 10483974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).