[2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate

C22H44O21P4 — CID 87872454

IUPAC[2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate
SMILESCCCCCCCCC1(O)C(OC(=O)CCC)C(OP(=O)(O)OCOC(=O)CC)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChIInChI=1S/C22H44O21P4/c1-4-7-8-9-10-11-13-22(25)20(39-16(24)12-5-2)18(42-47(35,36)38-14-37-15(23)6-3)17(40-44(26,27)28)19(41-45(29,30)31)21(22)43-46(32,33)34/h17-21,25H,4-14H2,1-3H3,(H,35,36)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)
InChIKeyBMGCKOXNSIIAGI-UHFFFAOYSA-N
MW768.47 g/mol
LogP2.04
Rot. Bonds22

About [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate

[2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate (PubChem CID 87872454) has the molecular formula C22H44O21P4 and a molecular weight of 768.47 g/mol. Its IUPAC name is [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate.

Molecular Properties

Compound Name[2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate
PubChem CID87872454
Molecular FormulaC22H44O21P4
Molecular Weight768.47 g/mol
Exact Mass768.13
IUPAC Name[2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate
SMILESCCCCCCCCC1(O)C(OC(=O)CCC)C(OP(=O)(O)OCOC(=O)CC)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChIInChI=1S/C22H44O21P4/c1-4-7-8-9-10-11-13-22(25)20(39-16(24)12-5-2)18(42-47(35,36)38-14-37-15(23)6-3)17(40-44(26,27)28)19(41-45(29,30)31)21(22)43-46(32,33)34/h17-21,25H,4-14H2,1-3H3,(H,35,36)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)
InChIKeyBMGCKOXNSIIAGI-UHFFFAOYSA-N
XLogP2.04
TPSA328.87 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.47
LogP ≤ 52.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate?
The IUPAC name of [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate (CID 87872454) is [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate.
What is the SMILES notation for [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate?
The canonical SMILES for [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate is CCCCCCCCC1(O)C(OC(=O)CCC)C(OP(=O)(O)OCOC(=O)CC)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.
What is the InChIKey of [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate?
The InChIKey is BMGCKOXNSIIAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O21P4/c1-4-7-8-9-10-11-13-22(25)20(39-16(24)12-5-2)18(42-47(35,36)38-14-37-15(23)6-3)17(40-44(26,27)28)19(41-45(29,30)31)21(22)43-46(32,33)34/h17-21,25H,4-14H2,1-3H3,(H,35,36)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34).
What are the key properties of [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate?
[2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate has a molecular weight of 768.47 g/mol, XLogP of 2.04, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-6-[hydroxy(propanoyloxymethoxy)phosphoryl]oxy-2-octyl-3,4,5-triphosphonooxycyclohexyl] butanoate is sourced from PubChem (CID 87872454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).