(16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol

C42H86O3 — CID 74982237

IUPAC(16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[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)COCOC
InChIInChI=1S/C42H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(43)41(9)31-39(7)29-37(5)27-35(3)25-34(2)26-36(4)28-38(6)30-40(8)32-45-33-44-10/h34-43H,11-33H2,1-10H3/t34-,35+,36-,37+,38-,39+,40-,41+,42+/m0/s1
InChIKeyFOXCSSLUIYATLW-AJLPVVMHSA-N
MW639.15 g/mol
LogP13.27
Rot. Bonds33

About (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol

(16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol (PubChem CID 74982237) has the molecular formula C42H86O3 and a molecular weight of 639.15 g/mol. Its IUPAC name is (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol.

Molecular Properties

Compound Name(16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol
PubChem CID74982237
Molecular FormulaC42H86O3
Molecular Weight639.15 g/mol
Exact Mass638.66
IUPAC Name(16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[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)COCOC
InChIInChI=1S/C42H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(43)41(9)31-39(7)29-37(5)27-35(3)25-34(2)26-36(4)28-38(6)30-40(8)32-45-33-44-10/h34-43H,11-33H2,1-10H3/t34-,35+,36-,37+,38-,39+,40-,41+,42+/m0/s1
InChIKeyFOXCSSLUIYATLW-AJLPVVMHSA-N
XLogP13.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 513.27
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'}

Analyze (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol?
The IUPAC name of (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol (CID 74982237) is (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol.
What is the SMILES notation for (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol?
The canonical SMILES for (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol is CCCCCCCCCCCCCCC[C@@H](O)[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)COCOC.
What is the InChIKey of (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol?
The InChIKey is FOXCSSLUIYATLW-AJLPVVMHSA-N. The full InChI is InChI=1S/C42H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(43)41(9)31-39(7)29-37(5)27-35(3)25-34(2)26-36(4)28-38(6)30-40(8)32-45-33-44-10/h34-43H,11-33H2,1-10H3/t34-,35+,36-,37+,38-,39+,40-,41+,42+/m0/s1.
What are the key properties of (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol?
(16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol has a molecular weight of 639.15 g/mol, XLogP of 13.27, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17R,19R,21R,23R,25S,27S,29S,31S)-32-(methoxymethoxy)-17,19,21,23,25,27,29,31-octamethyldotriacontan-16-ol is sourced from PubChem (CID 74982237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).