[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate

C36H69O8P — CID 102354179

IUPAC[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(COP(=O)(O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)43-35-32(31-42-45(39,40)41)36(35)44-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,35-36H,3-31H2,1-2H3,(H2,39,40,41)/t32?,35-,36+
InChIKeyGYWJZYIIDHAETA-AHCWDWBZSA-N
MW660.91 g/mol
LogP10.51
Rot. Bonds33

About [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate

[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate (PubChem CID 102354179) has the molecular formula C36H69O8P and a molecular weight of 660.91 g/mol. Its IUPAC name is [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate.

Molecular Properties

Compound Name[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate
PubChem CID102354179
Molecular FormulaC36H69O8P
Molecular Weight660.91 g/mol
Exact Mass660.47
IUPAC Name[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(COP(=O)(O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)43-35-32(31-42-45(39,40)41)36(35)44-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,35-36H,3-31H2,1-2H3,(H2,39,40,41)/t32?,35-,36+
InChIKeyGYWJZYIIDHAETA-AHCWDWBZSA-N
XLogP10.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
2-phosphonooxyethyl dodecanoate
CID 139925175
cyclopropyl decanoate
CID 154321154
4-phosphonooxybutyl tetradecanoate
CID 15175669
disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate
CID 166633152
pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
CID 112758561
cyclobutyl pentadecanoate
CID 46229794
trisodium;hydride;phosphono octadecanoate
CID 175375815
potassium;hydride;phosphono decanoate
CID 173362975
bis(2,2,6,6-tetrakis-decylpiperidin-4-yl) hexanedioate
CID 150982146

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate?
The IUPAC name of [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate (CID 102354179) is [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate.
What is the SMILES notation for [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate?
The canonical SMILES for [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1C(COP(=O)(O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate?
The InChIKey is GYWJZYIIDHAETA-AHCWDWBZSA-N. The full InChI is InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)43-35-32(31-42-45(39,40)41)36(35)44-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,35-36H,3-31H2,1-2H3,(H2,39,40,41)/t32?,35-,36+.
What are the key properties of [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate?
[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate has a molecular weight of 660.91 g/mol, XLogP of 10.51, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate is sourced from PubChem (CID 102354179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).