2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

C29H40O11P2 — CID 175577492

IUPAC2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESC=CCc1cccc(OC(c2cccc(CC=C)c2CC=C)C(CO)(CO)CO)c1CC=C.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C29H36O4.H4O7P2/c1-5-11-22-15-9-17-26(24(22)13-7-3)28(29(19-30,20-31)21-32)33-27-18-10-16-23(12-6-2)25(27)14-8-4;1-8(2,3)7-9(4,5)6/h5-10,15-18,28,30-32H,1-4,11-14,19-21H2;(H2,1,2,3)(H2,4,5,6)
InChIKeySMYYNLIRMMOXNB-UHFFFAOYSA-N
MW626.58 g/mol
LogP3.87
Rot. Bonds17

About 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (PubChem CID 175577492) has the molecular formula C29H40O11P2 and a molecular weight of 626.58 g/mol. Its IUPAC name is 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
PubChem CID175577492
Molecular FormulaC29H40O11P2
Molecular Weight626.58 g/mol
Exact Mass626.20
IUPAC Name2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESC=CCc1cccc(OC(c2cccc(CC=C)c2CC=C)C(CO)(CO)CO)c1CC=C.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C29H36O4.H4O7P2/c1-5-11-22-15-9-17-26(24(22)13-7-3)28(29(19-30,20-31)21-32)33-27-18-10-16-23(12-6-2)25(27)14-8-4;1-8(2,3)7-9(4,5)6/h5-10,15-18,28,30-32H,1-4,11-14,19-21H2;(H2,1,2,3)(H2,4,5,6)
InChIKeySMYYNLIRMMOXNB-UHFFFAOYSA-N
XLogP3.87
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 53.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The IUPAC name of 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (CID 175577492) is 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is C=CCc1cccc(OC(c2cccc(CC=C)c2CC=C)C(CO)(CO)CO)c1CC=C.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The InChIKey is SMYYNLIRMMOXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4.H4O7P2/c1-5-11-22-15-9-17-26(24(22)13-7-3)28(29(19-30,20-31)21-32)33-27-18-10-16-23(12-6-2)25(27)14-8-4;1-8(2,3)7-9(4,5)6/h5-10,15-18,28,30-32H,1-4,11-14,19-21H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate has a molecular weight of 626.58 g/mol, XLogP of 3.87, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 175577492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).