tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate

C45H57O16P — CID 139672809

IUPACtris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate
SMILESC=C(C)C(=O)C(CO)C(OP(=O)(OC(C(=O)C(=C)C)(C(=O)C(=C)C)C(CO)C(=O)C(=C)C)OC(C(=O)C(=C)C)(C(=O)C(=C)C)C(CO)C(=O)C(=C)C)(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C45H57O16P/c1-22(2)34(49)31(19-46)43(37(52)25(7)8,38(53)26(9)10)59-62(58,60-44(39(54)27(11)12,40(55)28(13)14)32(20-47)35(50)23(3)4)61-45(41(56)29(15)16,42(57)30(17)18)33(21-48)36(51)24(5)6/h31-33,46-48H,1,3,5,7,9,11,13,15,17,19-21H2,2,4,6,8,10,12,14,16,18H3
InChIKeyINOUZFGJTDSETD-UHFFFAOYSA-N
MW884.91 g/mol
LogP4.49
Rot. Bonds30

About tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate

tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate (PubChem CID 139672809) has the molecular formula C45H57O16P and a molecular weight of 884.91 g/mol. Its IUPAC name is tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate.

Molecular Properties

Compound Nametris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate
PubChem CID139672809
Molecular FormulaC45H57O16P
Molecular Weight884.91 g/mol
Exact Mass884.34
IUPAC Nametris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate
SMILESC=C(C)C(=O)C(CO)C(OP(=O)(OC(C(=O)C(=C)C)(C(=O)C(=C)C)C(CO)C(=O)C(=C)C)OC(C(=O)C(=C)C)(C(=O)C(=C)C)C(CO)C(=O)C(=C)C)(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C45H57O16P/c1-22(2)34(49)31(19-46)43(37(52)25(7)8,38(53)26(9)10)59-62(58,60-44(39(54)27(11)12,40(55)28(13)14)32(20-47)35(50)23(3)4)61-45(41(56)29(15)16,42(57)30(17)18)33(21-48)36(51)24(5)6/h31-33,46-48H,1,3,5,7,9,11,13,15,17,19-21H2,2,4,6,8,10,12,14,16,18H3
InChIKeyINOUZFGJTDSETD-UHFFFAOYSA-N
XLogP4.49
TPSA259.08 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.91
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate with MolForge

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Related Compounds

(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
CID 88853042
[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate
CID 89426238
(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate
CID 139899071
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione
CID 156761497
tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate
CID 21284660
4-ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
tris(2,3-dimethylbut-3-en-2-yl) phosphate
CID 88802532
tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate
CID 139672802
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
(2,4-dimethyl-3-oxopent-4-enoyl) 2,4-dimethyl-3-oxopent-4-enoate
CID 169221844
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451

Frequently Asked Questions

What is the IUPAC name of tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate?
The IUPAC name of tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate (CID 139672809) is tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate.
What is the SMILES notation for tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate?
The canonical SMILES for tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate is C=C(C)C(=O)C(CO)C(OP(=O)(OC(C(=O)C(=C)C)(C(=O)C(=C)C)C(CO)C(=O)C(=C)C)OC(C(=O)C(=C)C)(C(=O)C(=C)C)C(CO)C(=O)C(=C)C)(C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate?
The InChIKey is INOUZFGJTDSETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57O16P/c1-22(2)34(49)31(19-46)43(37(52)25(7)8,38(53)26(9)10)59-62(58,60-44(39(54)27(11)12,40(55)28(13)14)32(20-47)35(50)23(3)4)61-45(41(56)29(15)16,42(57)30(17)18)33(21-48)36(51)24(5)6/h31-33,46-48H,1,3,5,7,9,11,13,15,17,19-21H2,2,4,6,8,10,12,14,16,18H3.
What are the key properties of tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate?
tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate has a molecular weight of 884.91 g/mol, XLogP of 4.49, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate is sourced from PubChem (CID 139672809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).