[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate

C27H47O11P — CID 10348190

IUPAC[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate
SMILESCCCCCCOC[C@H](COP(=O)(Oc1ccccc1)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OCCCCCC
InChIInChI=1S/C27H47O11P/c1-3-5-7-12-16-34-18-21(35-17-13-8-6-4-2)19-36-39(33,37-20-14-10-9-11-15-20)38-27-25(31)23(29)22(28)24(30)26(27)32/h9-11,14-15,21-32H,3-8,12-13,16-19H2,1-2H3/t21-,22?,23-,24+,25-,26-,27?,39?/m1/s1
InChIKeyNOEOEMHUBFZJIE-KDVHOMNJSA-N
MW578.64 g/mol
LogP2.96
Rot. Bonds20

About [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate

[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate (PubChem CID 10348190) has the molecular formula C27H47O11P and a molecular weight of 578.64 g/mol. Its IUPAC name is [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate
PubChem CID10348190
Molecular FormulaC27H47O11P
Molecular Weight578.64 g/mol
Exact Mass578.29
IUPAC Name[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate
SMILESCCCCCCOC[C@H](COP(=O)(Oc1ccccc1)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OCCCCCC
InChIInChI=1S/C27H47O11P/c1-3-5-7-12-16-34-18-21(35-17-13-8-6-4-2)19-36-39(33,37-20-14-10-9-11-15-20)38-27-25(31)23(29)22(28)24(30)26(27)32/h9-11,14-15,21-32H,3-8,12-13,16-19H2,1-2H3/t21-,22?,23-,24+,25-,26-,27?,39?/m1/s1
InChIKeyNOEOEMHUBFZJIE-KDVHOMNJSA-N
XLogP2.96
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate with MolForge

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Related Compounds

benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
CID 10395544
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
CID 46223660
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
CID 102007253
benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
CID 102007257
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
CID 129410197
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
CID 102007259
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate?
The IUPAC name of [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate (CID 10348190) is [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate.
What is the SMILES notation for [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate?
The canonical SMILES for [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate is CCCCCCOC[C@H](COP(=O)(Oc1ccccc1)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OCCCCCC.
What is the InChIKey of [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate?
The InChIKey is NOEOEMHUBFZJIE-KDVHOMNJSA-N. The full InChI is InChI=1S/C27H47O11P/c1-3-5-7-12-16-34-18-21(35-17-13-8-6-4-2)19-36-39(33,37-20-14-10-9-11-15-20)38-27-25(31)23(29)22(28)24(30)26(27)32/h9-11,14-15,21-32H,3-8,12-13,16-19H2,1-2H3/t21-,22?,23-,24+,25-,26-,27?,39?/m1/s1.
What are the key properties of [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate?
[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate has a molecular weight of 578.64 g/mol, XLogP of 2.96, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate is sourced from PubChem (CID 10348190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).