(2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol

C27H56O3 — CID 74982247

IUPAC(2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol
SMILESCOCOC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)CO
InChIInChI=1S/C27H56O3/c1-20(11-22(3)13-24(5)15-26(7)17-28)10-21(2)12-23(4)14-25(6)16-27(8)18-30-19-29-9/h20-28H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25+,26-,27+/m1/s1
InChIKeyUSOUFGKBPLPQAR-FRAHHUFISA-N
MW428.74 g/mol
LogP7.42
Rot. Bonds19

About (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol

(2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol (PubChem CID 74982247) has the molecular formula C27H56O3 and a molecular weight of 428.74 g/mol. Its IUPAC name is (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol.

Molecular Properties

Compound Name(2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol
PubChem CID74982247
Molecular FormulaC27H56O3
Molecular Weight428.74 g/mol
Exact Mass428.42
IUPAC Name(2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol
SMILESCOCOC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)CO
InChIInChI=1S/C27H56O3/c1-20(11-22(3)13-24(5)15-26(7)17-28)10-21(2)12-23(4)14-25(6)16-27(8)18-30-19-29-9/h20-28H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25+,26-,27+/m1/s1
InChIKeyUSOUFGKBPLPQAR-FRAHHUFISA-N
XLogP7.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.74
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol?
The IUPAC name of (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol (CID 74982247) is (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol.
What is the SMILES notation for (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol?
The canonical SMILES for (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol is COCOC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)CO.
What is the InChIKey of (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol?
The InChIKey is USOUFGKBPLPQAR-FRAHHUFISA-N. The full InChI is InChI=1S/C27H56O3/c1-20(11-22(3)13-24(5)15-26(7)17-28)10-21(2)12-23(4)14-25(6)16-27(8)18-30-19-29-9/h20-28H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25+,26-,27+/m1/s1.
What are the key properties of (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol?
(2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol has a molecular weight of 428.74 g/mol, XLogP of 7.42, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,8R,10S,12S,14S,16S)-17-(methoxymethoxy)-2,4,6,8,10,12,14,16-octamethylheptadecan-1-ol is sourced from PubChem (CID 74982247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).