(2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

C45H84O11Si — CID 89399540

IUPAC(2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](OCOC)C1CC[C@H]([C@H]2CC[C@H](C(CCC(CCCC(CC3=C[C@H](C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O2)O1
InChIInChI=1S/C45H84O11Si/c1-11-12-13-14-15-16-17-18-22-38(51-32-48-7)40-25-27-42(54-40)43-28-26-41(55-43)39(52-33-49-8)24-23-36(56-57(9,10)45(3,4)5)20-19-21-37(50-31-47-6)30-35-29-34(2)53-44(35)46/h29,34,36-43H,11-28,30-33H2,1-10H3/t34-,36?,37?,38+,39?,40?,41+,42+,43+/m0/s1
InChIKeyGCSXYELWUAGULI-QHHWFXISSA-N
MW829.24 g/mol
LogP10.18
Rot. Bonds32

About (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

(2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (PubChem CID 89399540) has the molecular formula C45H84O11Si and a molecular weight of 829.24 g/mol. Its IUPAC name is (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
PubChem CID89399540
Molecular FormulaC45H84O11Si
Molecular Weight829.24 g/mol
Exact Mass828.58
IUPAC Name(2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](OCOC)C1CC[C@H]([C@H]2CC[C@H](C(CCC(CCCC(CC3=C[C@H](C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O2)O1
InChIInChI=1S/C45H84O11Si/c1-11-12-13-14-15-16-17-18-22-38(51-32-48-7)40-25-27-42(54-40)43-28-26-41(55-43)39(52-33-49-8)24-23-36(56-57(9,10)45(3,4)5)20-19-21-37(50-31-47-6)30-35-29-34(2)53-44(35)46/h29,34,36-43H,11-28,30-33H2,1-10H3/t34-,36?,37?,38+,39?,40?,41+,42+,43+/m0/s1
InChIKeyGCSXYELWUAGULI-QHHWFXISSA-N
XLogP10.18
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.24
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (CID 89399540) is (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@@H](OCOC)C1CC[C@H]([C@H]2CC[C@H](C(CCC(CCCC(CC3=C[C@H](C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O2)O1.
What is the InChIKey of (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The InChIKey is GCSXYELWUAGULI-QHHWFXISSA-N. The full InChI is InChI=1S/C45H84O11Si/c1-11-12-13-14-15-16-17-18-22-38(51-32-48-7)40-25-27-42(54-40)43-28-26-41(55-43)39(52-33-49-8)24-23-36(56-57(9,10)45(3,4)5)20-19-21-37(50-31-47-6)30-35-29-34(2)53-44(35)46/h29,34,36-43H,11-28,30-33H2,1-10H3/t34-,36?,37?,38+,39?,40?,41+,42+,43+/m0/s1.
What are the key properties of (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
(2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one has a molecular weight of 829.24 g/mol, XLogP of 10.18, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-[tert-butyl(dimethyl)silyl]oxy-2,9-bis(methoxymethoxy)-9-[(2R,5R)-5-[(2R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 89399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).