[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate

C10H22O18P4 — CID 10578655

IUPAC[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C10H22O18P4/c1-2-3-7(11)24-5-4-6(25-29(12,13)14)9(27-31(18,19)20)10(28-32(21,22)23)8(5)26-30(15,16)17/h5-6,8-10H,2-4H2,1H3,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)/t5-,6+,8+,9-,10-/m0/s1
InChIKeyXLUVSIXUDGZQOM-HLRIDNAKSA-N
MW554.16 g/mol
LogP-0.99
Rot. Bonds11

About [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate

[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate (PubChem CID 10578655) has the molecular formula C10H22O18P4 and a molecular weight of 554.16 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate
PubChem CID10578655
Molecular FormulaC10H22O18P4
Molecular Weight554.16 g/mol
Exact Mass553.98
IUPAC Name[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C10H22O18P4/c1-2-3-7(11)24-5-4-6(25-29(12,13)14)9(27-31(18,19)20)10(28-32(21,22)23)8(5)26-30(15,16)17/h5-6,8-10H,2-4H2,1H3,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)/t5-,6+,8+,9-,10-/m0/s1
InChIKeyXLUVSIXUDGZQOM-HLRIDNAKSA-N
XLogP-0.99
TPSA293.34 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 5-0.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate
CID 154133865
[(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
phosphono butanoate
CID 266
phosphono butanoate;phosphoric acid
CID 175184207
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 18394293
[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
CID 11454538
[(3R,4S)-4-phosphonooxyoxan-3-yl] (Z)-octadec-9-enoate
CID 102510912
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate?
The IUPAC name of [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate (CID 10578655) is [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate?
The canonical SMILES for [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate is CCCC(=O)O[C@H]1C[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.
What is the InChIKey of [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate?
The InChIKey is XLUVSIXUDGZQOM-HLRIDNAKSA-N. The full InChI is InChI=1S/C10H22O18P4/c1-2-3-7(11)24-5-4-6(25-29(12,13)14)9(27-31(18,19)20)10(28-32(21,22)23)8(5)26-30(15,16)17/h5-6,8-10H,2-4H2,1H3,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)/t5-,6+,8+,9-,10-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate?
[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate has a molecular weight of 554.16 g/mol, XLogP of -0.99, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate is sourced from PubChem (CID 10578655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).