[(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate

C18H38O19P4 — CID 87873694

IUPAC[(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate
SMILESCCCCCCCC[C@@]1(O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OC(=O)CCC
InChIInChI=1S/C18H38O19P4/c1-3-5-6-7-8-9-11-18(20)16(33-12(19)10-4-2)14(35-39(24,25)26)13(34-38(21,22)23)15(36-40(27,28)29)17(18)37-41(30,31)32/h13-17,20H,3-11H2,1-2H3,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyZKZBUEAEXDXQCC-PCCRXHMLSA-N
MW682.38 g/mol
LogP1.11
Rot. Bonds18

About [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate

[(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate (PubChem CID 87873694) has the molecular formula C18H38O19P4 and a molecular weight of 682.38 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate
PubChem CID87873694
Molecular FormulaC18H38O19P4
Molecular Weight682.38 g/mol
Exact Mass682.10
IUPAC Name[(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate
SMILESCCCCCCCC[C@@]1(O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OC(=O)CCC
InChIInChI=1S/C18H38O19P4/c1-3-5-6-7-8-9-11-18(20)16(33-12(19)10-4-2)14(35-39(24,25)26)13(34-38(21,22)23)15(36-40(27,28)29)17(18)37-41(30,31)32/h13-17,20H,3-11H2,1-2H3,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyZKZBUEAEXDXQCC-PCCRXHMLSA-N
XLogP1.11
TPSA313.57 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.38
LogP ≤ 51.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate?
The IUPAC name of [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate (CID 87873694) is [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate?
The canonical SMILES for [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate is CCCCCCCC[C@@]1(O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate?
The InChIKey is ZKZBUEAEXDXQCC-PCCRXHMLSA-N. The full InChI is InChI=1S/C18H38O19P4/c1-3-5-6-7-8-9-11-18(20)16(33-12(19)10-4-2)14(35-39(24,25)26)13(34-38(21,22)23)15(36-40(27,28)29)17(18)37-41(30,31)32/h13-17,20H,3-11H2,1-2H3,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t13-,14-,15+,16-,17-,18-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate?
[(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate has a molecular weight of 682.38 g/mol, XLogP of 1.11, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,6R)-2-hydroxy-2-octyl-3,4,5,6-tetraphosphonooxycyclohexyl] butanoate is sourced from PubChem (CID 87873694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).