[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate

C36H57O30P3 — CID 87739999

IUPAC[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OC(=O)CCC)[C@H]1OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C36H57O30P3/c1-10-13-28(43)61-31-32(62-29(44)14-11-2)35(65-68(47,57-18-51-24(6)39)58-19-52-25(7)40)36(66-69(48,59-20-53-26(8)41)60-21-54-27(9)42)33(63-30(45)15-12-3)34(31)64-67(46,55-16-49-22(4)37)56-17-50-23(5)38/h31-36H,10-21H2,1-9H3/t31-,32+,33-,34+,35+,36+/m1/s1
InChIKeyGJTDEMVNNQNVCM-ZOXPVIOBSA-N
MW1062.74 g/mol
LogP3.84
Rot. Bonds33

About [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate

[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate (PubChem CID 87739999) has the molecular formula C36H57O30P3 and a molecular weight of 1062.74 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
PubChem CID87739999
Molecular FormulaC36H57O30P3
Molecular Weight1062.74 g/mol
Exact Mass1062.21
IUPAC Name[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OC(=O)CCC)[C@H]1OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C36H57O30P3/c1-10-13-28(43)61-31-32(62-29(44)14-11-2)35(65-68(47,57-18-51-24(6)39)58-19-52-25(7)40)36(66-69(48,59-20-53-26(8)41)60-21-54-27(9)42)33(63-30(45)15-12-3)34(31)64-67(46,55-16-49-22(4)37)56-17-50-23(5)38/h31-36H,10-21H2,1-9H3/t31-,32+,33-,34+,35+,36+/m1/s1
InChIKeyGJTDEMVNNQNVCM-ZOXPVIOBSA-N
XLogP3.84
TPSA370.98 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.74
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate?
The IUPAC name of [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate (CID 87739999) is [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate.
What is the SMILES notation for [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate?
The canonical SMILES for [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate is CCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OC(=O)CCC)[C@H]1OP(=O)(OCOC(C)=O)OCOC(C)=O.
What is the InChIKey of [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate?
The InChIKey is GJTDEMVNNQNVCM-ZOXPVIOBSA-N. The full InChI is InChI=1S/C36H57O30P3/c1-10-13-28(43)61-31-32(62-29(44)14-11-2)35(65-68(47,57-18-51-24(6)39)58-19-52-25(7)40)36(66-69(48,59-20-53-26(8)41)60-21-54-27(9)42)33(63-30(45)15-12-3)34(31)64-67(46,55-16-49-22(4)37)56-17-50-23(5)38/h31-36H,10-21H2,1-9H3/t31-,32+,33-,34+,35+,36+/m1/s1.
What are the key properties of [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate?
[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate has a molecular weight of 1062.74 g/mol, XLogP of 3.84, 33 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate is sourced from PubChem (CID 87739999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).