[3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

C29H38O10P2 — CID 87378214

IUPAC[3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESC=CCc1cccc(OC(c2cccc(CC=C)c2CC=C)C(CO)(CO)COP(=O)(O)OP(=O)(O)O)c1CC=C
InChIInChI=1S/C29H38O10P2/c1-5-11-22-15-9-17-26(24(22)13-7-3)28(38-27-18-10-16-23(12-6-2)25(27)14-8-4)29(19-30,20-31)21-37-41(35,36)39-40(32,33)34/h5-10,15-18,28,30-31H,1-4,11-14,19-21H2,(H,35,36)(H2,32,33,34)
InChIKeyTWCJEUOVPOXBGX-UHFFFAOYSA-N
MW608.56 g/mol
LogP4.92
Rot. Bonds19

About [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

[3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (PubChem CID 87378214) has the molecular formula C29H38O10P2 and a molecular weight of 608.56 g/mol. Its IUPAC name is [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
PubChem CID87378214
Molecular FormulaC29H38O10P2
Molecular Weight608.56 g/mol
Exact Mass608.19
IUPAC Name[3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESC=CCc1cccc(OC(c2cccc(CC=C)c2CC=C)C(CO)(CO)COP(=O)(O)OP(=O)(O)O)c1CC=C
InChIInChI=1S/C29H38O10P2/c1-5-11-22-15-9-17-26(24(22)13-7-3)28(38-27-18-10-16-23(12-6-2)25(27)14-8-4)29(19-30,20-31)21-37-41(35,36)39-40(32,33)34/h5-10,15-18,28,30-31H,1-4,11-14,19-21H2,(H,35,36)(H2,32,33,34)
InChIKeyTWCJEUOVPOXBGX-UHFFFAOYSA-N
XLogP4.92
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.56
LogP ≤ 54.92
H-Bond Donors ≤ 55
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 [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The IUPAC name of [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (CID 87378214) is [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.
What is the SMILES notation for [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The canonical SMILES for [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is C=CCc1cccc(OC(c2cccc(CC=C)c2CC=C)C(CO)(CO)COP(=O)(O)OP(=O)(O)O)c1CC=C.
What is the InChIKey of [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The InChIKey is TWCJEUOVPOXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O10P2/c1-5-11-22-15-9-17-26(24(22)13-7-3)28(38-27-18-10-16-23(12-6-2)25(27)14-8-4)29(19-30,20-31)21-37-41(35,36)39-40(32,33)34/h5-10,15-18,28,30-31H,1-4,11-14,19-21H2,(H,35,36)(H2,32,33,34).
What are the key properties of [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
[3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate has a molecular weight of 608.56 g/mol, XLogP of 4.92, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is sourced from PubChem (CID 87378214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).