(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

C44H82O7Si — CID 10628889

IUPAC(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H](O)[C@@H]1CC[C@H](CCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C44H82O7Si/c1-10-11-12-13-14-15-16-17-21-24-27-40-41(50-44(6,7)49-40)31-29-38(45)39-30-28-36(48-39)25-22-19-18-20-23-26-37(51-52(8,9)43(3,4)5)33-35-32-34(2)47-42(35)46/h32,34,36-41,45H,10-31,33H2,1-9H3/t34-,36-,37+,38+,39-,40+,41+/m0/s1
InChIKeyVZTHRAMXOWVKDJ-CAOTUNAVSA-N
MW751.22 g/mol
LogP11.89
Rot. Bonds27

About (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (PubChem CID 10628889) has the molecular formula C44H82O7Si and a molecular weight of 751.22 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
PubChem CID10628889
Molecular FormulaC44H82O7Si
Molecular Weight751.22 g/mol
Exact Mass750.58
IUPAC Name(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H](O)[C@@H]1CC[C@H](CCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C44H82O7Si/c1-10-11-12-13-14-15-16-17-21-24-27-40-41(50-44(6,7)49-40)31-29-38(45)39-30-28-36(48-39)25-22-19-18-20-23-26-37(51-52(8,9)43(3,4)5)33-35-32-34(2)47-42(35)46/h32,34,36-41,45H,10-31,33H2,1-9H3/t34-,36-,37+,38+,39-,40+,41+/m0/s1
InChIKeyVZTHRAMXOWVKDJ-CAOTUNAVSA-N
XLogP11.89
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.22
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (CID 10628889) is (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H](O)[C@@H]1CC[C@H](CCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
The InChIKey is VZTHRAMXOWVKDJ-CAOTUNAVSA-N. The full InChI is InChI=1S/C44H82O7Si/c1-10-11-12-13-14-15-16-17-21-24-27-40-41(50-44(6,7)49-40)31-29-38(45)39-30-28-36(48-39)25-22-19-18-20-23-26-37(51-52(8,9)43(3,4)5)33-35-32-34(2)47-42(35)46/h32,34,36-41,45H,10-31,33H2,1-9H3/t34-,36-,37+,38+,39-,40+,41+/m0/s1.
What are the key properties of (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one has a molecular weight of 751.22 g/mol, XLogP of 11.89, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-[(1R)-3-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10628889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).