[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate

C18H33O18P3 — CID 22316359

IUPAC[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(OC(=O)C(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OC(=O)C(C)C
InChIInChI=1S/C18H33O18P3/c1-7(2)16(19)31-10-11(32-17(20)8(3)4)13(34-37(22,23)24)15(36-39(28,29)30)14(35-38(25,26)27)12(10)33-18(21)9(5)6/h7-15H,1-6H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
InChIKeyJJHKTSBJRZEFRT-UHFFFAOYSA-N
MW630.37 g/mol
LogP0.14
Rot. Bonds12

About [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate

[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate (PubChem CID 22316359) has the molecular formula C18H33O18P3 and a molecular weight of 630.37 g/mol. Its IUPAC name is [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate
PubChem CID22316359
Molecular FormulaC18H33O18P3
Molecular Weight630.37 g/mol
Exact Mass630.09
IUPAC Name[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(OC(=O)C(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OC(=O)C(C)C
InChIInChI=1S/C18H33O18P3/c1-7(2)16(19)31-10-11(32-17(20)8(3)4)13(34-37(22,23)24)15(36-39(28,29)30)14(35-38(25,26)27)12(10)33-18(21)9(5)6/h7-15H,1-6H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
InChIKeyJJHKTSBJRZEFRT-UHFFFAOYSA-N
XLogP0.14
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.37
LogP ≤ 50.14
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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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate?
The IUPAC name of [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate (CID 22316359) is [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate.
What is the SMILES notation for [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate?
The canonical SMILES for [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate is CC(C)C(=O)OC1C(OC(=O)C(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OC(=O)C(C)C.
What is the InChIKey of [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate?
The InChIKey is JJHKTSBJRZEFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O18P3/c1-7(2)16(19)31-10-11(32-17(20)8(3)4)13(34-37(22,23)24)15(36-39(28,29)30)14(35-38(25,26)27)12(10)33-18(21)9(5)6/h7-15H,1-6H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30).
What are the key properties of [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate?
[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate has a molecular weight of 630.37 g/mol, XLogP of 0.14, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate is sourced from PubChem (CID 22316359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).