[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate

C32H65O10P — CID 137347876

IUPAC[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC(C)C)OC
InChIInChI=1S/C32H65O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24-27(38-4)25-41-43(36,37)42-32-29(40-23-26(2)3)22-28(33)30(34)31(32)35/h26-35H,5-25H2,1-4H3,(H,36,37)/t27-,28-,29-,30+,31+,32-/m0/s1
InChIKeyQABIGYPSJDBBMK-IRTCKRRLSA-N
MW640.84 g/mol
LogP6.31
Rot. Bonds28

About [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate

[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate (PubChem CID 137347876) has the molecular formula C32H65O10P and a molecular weight of 640.84 g/mol. Its IUPAC name is [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate
PubChem CID137347876
Molecular FormulaC32H65O10P
Molecular Weight640.84 g/mol
Exact Mass640.43
IUPAC Name[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC(C)C)OC
InChIInChI=1S/C32H65O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24-27(38-4)25-41-43(36,37)42-32-29(40-23-26(2)3)22-28(33)30(34)31(32)35/h26-35H,5-25H2,1-4H3,(H,36,37)/t27-,28-,29-,30+,31+,32-/m0/s1
InChIKeyQABIGYPSJDBBMK-IRTCKRRLSA-N
XLogP6.31
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate with MolForge

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Related Compounds

[(2R)-3-[hydroxy-[(1S,2S,3R,4S,6S)-2,3,4,6-tetrahydroxycyclohexyl]oxyphosphoryl]oxy-2-methoxypropyl] nonadecanoate
CID 162481041
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
CID 165212689
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] pentadecanoate
CID 52928437
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate
CID 165317777
[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
CID 165202295
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate
CID 165315308
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetracosoxypropan-2-yl] tridecanoate
CID 165217468
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate
CID 165229371
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate
CID 165256776
[1-dodecoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] undecanoate
CID 165199925

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate?
The IUPAC name of [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate (CID 137347876) is [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate.
What is the SMILES notation for [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate?
The canonical SMILES for [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC(C)C)OC.
What is the InChIKey of [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate?
The InChIKey is QABIGYPSJDBBMK-IRTCKRRLSA-N. The full InChI is InChI=1S/C32H65O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24-27(38-4)25-41-43(36,37)42-32-29(40-23-26(2)3)22-28(33)30(34)31(32)35/h26-35H,5-25H2,1-4H3,(H,36,37)/t27-,28-,29-,30+,31+,32-/m0/s1.
What are the key properties of [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate?
[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate has a molecular weight of 640.84 g/mol, XLogP of 6.31, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate is sourced from PubChem (CID 137347876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).