bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate

C44H68O37P6 — CID 157192719

IUPACbis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OP(=O)(O)O)OP(=O)(O)O.C=C(C)C(=O)OCC(O)COC(=O)C(=C)CC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C.O.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3
InChIInChI=1S/C22H34O16P2.C22H32O10.O10P4.H2O/c1-13(2)18(23)33-9-16(37-39(27,28)29)11-35-20(25)15(5)8-22(6,7)21(26)36-12-17(38-40(30,31)32)10-34-19(24)14(3)4;1-13(2)18(25)29-9-16(23)11-31-20(27)15(5)8-22(6,7)21(28)32-12-17(24)10-30-19(26)14(3)4;1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;/h16-17H,1,3,5,8-12H2,2,4,6-7H3,(H2,27,28,29)(H2,30,31,32);16-17,23-24H,1,3,5,8-12H2,2,4,6-7H3;;1H2
InChIKeyCFBPREQKJHHNDO-UHFFFAOYSA-N
MW1374.83 g/mol
LogP3.98
Rot. Bonds32

About bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate

bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate (PubChem CID 157192719) has the molecular formula C44H68O37P6 and a molecular weight of 1374.83 g/mol. Its IUPAC name is bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate.

Molecular Properties

Compound Namebis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate
PubChem CID157192719
Molecular FormulaC44H68O37P6
Molecular Weight1374.83 g/mol
Exact Mass1374.19
IUPAC Namebis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OP(=O)(O)O)OP(=O)(O)O.C=C(C)C(=O)OCC(O)COC(=O)C(=C)CC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C.O.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3
InChIInChI=1S/C22H34O16P2.C22H32O10.O10P4.H2O/c1-13(2)18(23)33-9-16(37-39(27,28)29)11-35-20(25)15(5)8-22(6,7)21(26)36-12-17(38-40(30,31)32)10-34-19(24)14(3)4;1-13(2)18(25)29-9-16(23)11-31-20(27)15(5)8-22(6,7)21(28)32-12-17(24)10-30-19(26)14(3)4;1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;/h16-17H,1,3,5,8-12H2,2,4,6-7H3,(H2,27,28,29)(H2,30,31,32);16-17,23-24H,1,3,5,8-12H2,2,4,6-7H3;;1H2
InChIKeyCFBPREQKJHHNDO-UHFFFAOYSA-N
XLogP3.98
TPSA539.54 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001374.83
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate with MolForge

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Related Compounds

5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid
CID 90296522
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one
CID 161289476
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
CID 146474080
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 155108037
(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate
CID 160861397
[2-hydroxy-3-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]butoxy]propyl] 2,2-dimethylpropanoate
CID 123927218
5-[4-[5-[2-(4-carboxybutanoyloxy)-4-methyl-4-(2-methylprop-2-enoyloxy)pentoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-4-methyl-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxy-5-oxopentanoic acid
CID 122500983
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4,4-trimethyl-2-methylphosphanylpentanoate
CID 167150331
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348

Frequently Asked Questions

What is the IUPAC name of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate?
The IUPAC name of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate (CID 157192719) is bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate.
What is the SMILES notation for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate?
The canonical SMILES for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate is C=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OP(=O)(O)O)OP(=O)(O)O.C=C(C)C(=O)OCC(O)COC(=O)C(=C)CC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C.O.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.
What is the InChIKey of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate?
The InChIKey is CFBPREQKJHHNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O16P2.C22H32O10.O10P4.H2O/c1-13(2)18(23)33-9-16(37-39(27,28)29)11-35-20(25)15(5)8-22(6,7)21(26)36-12-17(38-40(30,31)32)10-34-19(24)14(3)4;1-13(2)18(25)29-9-16(23)11-31-20(27)15(5)8-22(6,7)21(28)32-12-17(24)10-30-19(26)14(3)4;1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;/h16-17H,1,3,5,8-12H2,2,4,6-7H3,(H2,27,28,29)(H2,30,31,32);16-17,23-24H,1,3,5,8-12H2,2,4,6-7H3;;1H2.
What are the key properties of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate?
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate has a molecular weight of 1374.83 g/mol, XLogP of 3.98, 32 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate is sourced from PubChem (CID 157192719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).