(2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one

C47H80O7Si — CID 89398071

IUPAC(2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](C)C1CC[C@H]([C@H]2CC[C@H](C(C)C#CCCC(CCC#CCC(CC3=C[C@H](C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C47H80O7Si/c1-11-12-13-14-15-16-17-19-24-36(2)42-29-31-44(52-42)45-32-30-43(53-45)37(3)25-22-23-27-40(54-55(9,10)47(5,6)7)26-20-18-21-28-41(50-35-49-8)34-39-33-38(4)51-46(39)48/h33,36-38,40-45H,11-17,19-20,23-24,26-32,34-35H2,1-10H3/t36-,37?,38+,40?,41?,42?,43-,44-,45-/m1/s1
InChIKeyIUMVYMYMBCZRTD-KYUQSCEBSA-N
MW785.24 g/mol
LogP11.48
Rot. Bonds24

About (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one

(2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one (PubChem CID 89398071) has the molecular formula C47H80O7Si and a molecular weight of 785.24 g/mol. Its IUPAC name is (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one
PubChem CID89398071
Molecular FormulaC47H80O7Si
Molecular Weight785.24 g/mol
Exact Mass784.57
IUPAC Name(2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](C)C1CC[C@H]([C@H]2CC[C@H](C(C)C#CCCC(CCC#CCC(CC3=C[C@H](C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C47H80O7Si/c1-11-12-13-14-15-16-17-19-24-36(2)42-29-31-44(52-42)45-32-30-43(53-45)37(3)25-22-23-27-40(54-55(9,10)47(5,6)7)26-20-18-21-28-41(50-35-49-8)34-39-33-38(4)51-46(39)48/h33,36-38,40-45H,11-17,19-20,23-24,26-32,34-35H2,1-10H3/t36-,37?,38+,40?,41?,42?,43-,44-,45-/m1/s1
InChIKeyIUMVYMYMBCZRTD-KYUQSCEBSA-N
XLogP11.48
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.24
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one (CID 89398071) is (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@@H](C)C1CC[C@H]([C@H]2CC[C@H](C(C)C#CCCC(CCC#CCC(CC3=C[C@H](C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one?
The InChIKey is IUMVYMYMBCZRTD-KYUQSCEBSA-N. The full InChI is InChI=1S/C47H80O7Si/c1-11-12-13-14-15-16-17-19-24-36(2)42-29-31-44(52-42)45-32-30-43(53-45)37(3)25-22-23-27-40(54-55(9,10)47(5,6)7)26-20-18-21-28-41(50-35-49-8)34-39-33-38(4)51-46(39)48/h33,36-38,40-45H,11-17,19-20,23-24,26-32,34-35H2,1-10H3/t36-,37?,38+,40?,41?,42?,43-,44-,45-/m1/s1.
What are the key properties of (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one?
(2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one has a molecular weight of 785.24 g/mol, XLogP of 11.48, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[8-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(2R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-(methoxymethoxy)tetradeca-4,11-diynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 89398071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).