[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate

C36H63O27P3 — CID 10486214

IUPAC[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
SMILESCCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H]1O
InChIInChI=1S/C36H63O27P3/c1-7-13-25(37)49-19-55-64(46,56-20-50-26(38)14-8-2)61-34-31(43)32(44)35(62-65(47,57-21-51-27(39)15-9-3)58-22-52-28(40)16-10-4)36(33(34)45)63-66(48,59-23-53-29(41)17-11-5)60-24-54-30(42)18-12-6/h31-36,43-45H,7-24H2,1-6H3/t31-,32+,33+,34-,35-,36-/m1/s1
InChIKeyPVEVFIAVCISJSO-FOJCDXFYSA-N
MW1020.79 g/mol
LogP4.47
Rot. Bonds36

About [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate

[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate (PubChem CID 10486214) has the molecular formula C36H63O27P3 and a molecular weight of 1020.79 g/mol. Its IUPAC name is [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate.

Molecular Properties

Compound Name[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
PubChem CID10486214
Molecular FormulaC36H63O27P3
Molecular Weight1020.79 g/mol
Exact Mass1020.28
IUPAC Name[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
SMILESCCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H]1O
InChIInChI=1S/C36H63O27P3/c1-7-13-25(37)49-19-55-64(46,56-20-50-26(38)14-8-2)61-34-31(43)32(44)35(62-65(47,57-21-51-27(39)15-9-3)58-22-52-28(40)16-10-4)36(33(34)45)63-66(48,59-23-53-29(41)17-11-5)60-24-54-30(42)18-12-6/h31-36,43-45H,7-24H2,1-6H3/t31-,32+,33+,34-,35-,36-/m1/s1
InChIKeyPVEVFIAVCISJSO-FOJCDXFYSA-N
XLogP4.47
TPSA352.77 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.79
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate with MolForge

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Related Compounds

[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate
CID 18394285
[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
CID 87739999
[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
CID 10148804
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate
CID 59522344
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521536

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate?
The IUPAC name of [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate (CID 10486214) is [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate.
What is the SMILES notation for [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate?
The canonical SMILES for [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate is CCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H]1O.
What is the InChIKey of [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate?
The InChIKey is PVEVFIAVCISJSO-FOJCDXFYSA-N. The full InChI is InChI=1S/C36H63O27P3/c1-7-13-25(37)49-19-55-64(46,56-20-50-26(38)14-8-2)61-34-31(43)32(44)35(62-65(47,57-21-51-27(39)15-9-3)58-22-52-28(40)16-10-4)36(33(34)45)63-66(48,59-23-53-29(41)17-11-5)60-24-54-30(42)18-12-6/h31-36,43-45H,7-24H2,1-6H3/t31-,32+,33+,34-,35-,36-/m1/s1.
What are the key properties of [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate?
[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate has a molecular weight of 1020.79 g/mol, XLogP of 4.47, 36 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate is sourced from PubChem (CID 10486214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).