[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate

C18H33O18P3 — CID 87872743

IUPAC[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CCC)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C18H33O18P3/c1-4-7-10(19)31-13-14(32-11(20)8-5-2)17(35-38(25,26)27)18(36-39(28,29)30)15(33-12(21)9-6-3)16(13)34-37(22,23)24/h13-18H,4-9H2,1-3H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyWGHZEUIDTTWASG-FQESAXDCSA-N
MW630.37 g/mol
LogP0.57
Rot. Bonds15

About [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate

[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate (PubChem CID 87872743) has the molecular formula C18H33O18P3 and a molecular weight of 630.37 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
PubChem CID87872743
Molecular FormulaC18H33O18P3
Molecular Weight630.37 g/mol
Exact Mass630.09
IUPAC Name[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CCC)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C18H33O18P3/c1-4-7-10(19)31-13-14(32-11(20)8-5-2)17(35-38(25,26)27)18(36-39(28,29)30)15(33-12(21)9-6-3)16(13)34-37(22,23)24/h13-18H,4-9H2,1-3H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyWGHZEUIDTTWASG-FQESAXDCSA-N
XLogP0.57
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.37
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate
CID 10578655
(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate
CID 154133865
[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
CID 87739999
[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate
CID 18394285
pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
CID 112758561
phosphono butanoate
CID 266
[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
CID 10148804
phosphono butanoate;phosphoric acid
CID 175184207
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate
CID 22316359
[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 18394293
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate?
The IUPAC name of [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate (CID 87872743) is [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate.
What is the SMILES notation for [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate?
The canonical SMILES for [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate is CCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CCC)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.
What is the InChIKey of [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate?
The InChIKey is WGHZEUIDTTWASG-FQESAXDCSA-N. The full InChI is InChI=1S/C18H33O18P3/c1-4-7-10(19)31-13-14(32-11(20)8-5-2)17(35-38(25,26)27)18(36-39(28,29)30)15(33-12(21)9-6-3)16(13)34-37(22,23)24/h13-18H,4-9H2,1-3H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t13-,14+,15-,16+,17+,18+/m0/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate?
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate has a molecular weight of 630.37 g/mol, XLogP of 0.57, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate is sourced from PubChem (CID 87872743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).