disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate

C21H21Na2O9P — CID 140663643

IUPACdisodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
SMILESCOc1ccc(C2=CC(=O)CCc3c2cc(OC)c(OC)c3OC)cc1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H23O9P.2Na/c1-26-17-8-5-12(9-18(17)30-31(23,24)25)15-10-13(22)6-7-14-16(15)11-19(27-2)21(29-4)20(14)28-3;;/h5,8-11H,6-7H2,1-4H3,(H2,23,24,25);;/q;2*+1/p-2
InChIKeyDWEHPFKFXPWFBB-UHFFFAOYSA-L
MW494.34 g/mol
LogP-4.12
Rot. Bonds7

About disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate

disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate (PubChem CID 140663643) has the molecular formula C21H21Na2O9P and a molecular weight of 494.34 g/mol. Its IUPAC name is disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
PubChem CID140663643
Molecular FormulaC21H21Na2O9P
Molecular Weight494.34 g/mol
Exact Mass494.07
IUPAC Namedisodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
SMILESCOc1ccc(C2=CC(=O)CCc3c2cc(OC)c(OC)c3OC)cc1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H23O9P.2Na/c1-26-17-8-5-12(9-18(17)30-31(23,24)25)15-10-13(22)6-7-14-16(15)11-19(27-2)21(29-4)20(14)28-3;;/h5,8-11H,6-7H2,1-4H3,(H2,23,24,25);;/q;2*+1/p-2
InChIKeyDWEHPFKFXPWFBB-UHFFFAOYSA-L
XLogP-4.12
TPSA126.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 5-4.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate?
The IUPAC name of disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate (CID 140663643) is disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate.
What is the SMILES notation for disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate?
The canonical SMILES for disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate is COc1ccc(C2=CC(=O)CCc3c2cc(OC)c(OC)c3OC)cc1OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate?
The InChIKey is DWEHPFKFXPWFBB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23O9P.2Na/c1-26-17-8-5-12(9-18(17)30-31(23,24)25)15-10-13(22)6-7-14-16(15)11-19(27-2)21(29-4)20(14)28-3;;/h5,8-11H,6-7H2,1-4H3,(H2,23,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate?
disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate has a molecular weight of 494.34 g/mol, XLogP of -4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate is sourced from PubChem (CID 140663643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).