CID 59087049

C17H18Na2O7P — CID 59087049

IUPAC—
SMILESCOc1cc(/C=C\c2ccc(OP(=O)([O-])O)cc2)cc(OC)c1OC.[Na+].[Na]
InChIInChI=1S/C17H19O7P.2Na/c1-21-15-10-13(11-16(22-2)17(15)23-3)5-4-12-6-8-14(9-7-12)24-25(18,19)20;;/h4-11H,1-3H3,(H2,18,19,20);;/q;;+1/p-1/b5-4-;;
InChIKeyHBBKKLFUDVFKAU-WNCVTPEDSA-M
MW411.28 g/mol
LogP-0.65
Rot. Bonds7

About CID 59087049

CID 59087049 (PubChem CID 59087049) has the molecular formula C17H18Na2O7P and a molecular weight of 411.28 g/mol.

Molecular Properties

Compound NameCID 59087049
PubChem CID59087049
Molecular FormulaC17H18Na2O7P
Molecular Weight411.28 g/mol
Exact Mass411.06
IUPAC Name—
SMILESCOc1cc(/C=C\c2ccc(OP(=O)([O-])O)cc2)cc(OC)c1OC.[Na+].[Na]
InChIInChI=1S/C17H19O7P.2Na/c1-21-15-10-13(11-16(22-2)17(15)23-3)5-4-12-6-8-14(9-7-12)24-25(18,19)20;;/h4-11H,1-3H3,(H2,18,19,20);;/q;;+1/p-1/b5-4-;;
InChIKeyHBBKKLFUDVFKAU-WNCVTPEDSA-M
XLogP-0.65
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
disodium;[2,6-dimethoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600722
disodium;[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465723
5-[(Z)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 137454170
tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600724
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311
[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy] dihydrogen phosphate
CID 91497115
trizinc;[2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxyphenyl)ethenyl]phenyl] phosphate
CID 45268839
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795

Frequently Asked Questions

What is the IUPAC name of CID 59087049?
The IUPAC name of CID 59087049 (CID 59087049) is not available.
What is the SMILES notation for CID 59087049?
The canonical SMILES for CID 59087049 is COc1cc(/C=C\c2ccc(OP(=O)([O-])O)cc2)cc(OC)c1OC.[Na+].[Na].
What is the InChIKey of CID 59087049?
The InChIKey is HBBKKLFUDVFKAU-WNCVTPEDSA-M. The full InChI is InChI=1S/C17H19O7P.2Na/c1-21-15-10-13(11-16(22-2)17(15)23-3)5-4-12-6-8-14(9-7-12)24-25(18,19)20;;/h4-11H,1-3H3,(H2,18,19,20);;/q;;+1/p-1/b5-4-;;.
What are the key properties of CID 59087049?
CID 59087049 has a molecular weight of 411.28 g/mol, XLogP of -0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59087049 is sourced from PubChem (CID 59087049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).