(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one

C49H98O7Si4 — CID 10605781

IUPAC(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one
SMILESCCCCC[C@H](O[Si](C)(C)C)[C@@H](CCC[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O2)O1)[Si](C)(C)C
InChIInChI=1S/C49H98O7Si4/c1-15-16-25-31-47(56-60(12,13)14)48(57(3,4)5)33-28-32-46(55-59(9,10)11)44-37-35-42(53-44)41-34-36-43(52-41)45(54-58(6,7)8)30-27-24-22-20-18-17-19-21-23-26-29-40-38-39(2)51-49(40)50/h38-39,41-48H,15-37H2,1-14H3/t39-,41+,42+,43+,44+,45+,46-,47-,48+/m0/s1
InChIKeyIOEZQGPZPSJVQR-AYAAKEJVSA-N
MW911.66 g/mol
LogP14.75
Rot. Bonds32

About (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one (PubChem CID 10605781) has the molecular formula C49H98O7Si4 and a molecular weight of 911.66 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one
PubChem CID10605781
Molecular FormulaC49H98O7Si4
Molecular Weight911.66 g/mol
Exact Mass910.64
IUPAC Name(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one
SMILESCCCCC[C@H](O[Si](C)(C)C)[C@@H](CCC[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O2)O1)[Si](C)(C)C
InChIInChI=1S/C49H98O7Si4/c1-15-16-25-31-47(56-60(12,13)14)48(57(3,4)5)33-28-32-46(55-59(9,10)11)44-37-35-42(53-44)41-34-36-43(52-41)45(54-58(6,7)8)30-27-24-22-20-18-17-19-21-23-26-29-40-38-39(2)51-49(40)50/h38-39,41-48H,15-37H2,1-14H3/t39-,41+,42+,43+,44+,45+,46-,47-,48+/m0/s1
InChIKeyIOEZQGPZPSJVQR-AYAAKEJVSA-N
XLogP14.75
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.66
LogP ≤ 514.75
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'}

Analyze (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one (CID 10605781) is (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one is CCCCC[C@H](O[Si](C)(C)C)[C@@H](CCC[C@H](O[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O[Si](C)(C)C)O2)O1)[Si](C)(C)C.
What is the InChIKey of (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one?
The InChIKey is IOEZQGPZPSJVQR-AYAAKEJVSA-N. The full InChI is InChI=1S/C49H98O7Si4/c1-15-16-25-31-47(56-60(12,13)14)48(57(3,4)5)33-28-32-46(55-59(9,10)11)44-37-35-42(53-44)41-34-36-43(52-41)45(54-58(6,7)8)30-27-24-22-20-18-17-19-21-23-26-29-40-38-39(2)51-49(40)50/h38-39,41-48H,15-37H2,1-14H3/t39-,41+,42+,43+,44+,45+,46-,47-,48+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one has a molecular weight of 911.66 g/mol, XLogP of 14.75, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one is sourced from PubChem (CID 10605781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).