disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate

C17H23Na2O5P — CID 118899012

IUPACdisodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate
SMILESC[C@H](c1cccc([C@H](C)C2CC2)c1OCOP(=O)([O-])[O-])C1CC1.[Na+].[Na+]
InChIInChI=1S/C17H25O5P.2Na/c1-11(13-6-7-13)15-4-3-5-16(12(2)14-8-9-14)17(15)21-10-22-23(18,19)20;;/h3-5,11-14H,6-10H2,1-2H3,(H2,18,19,20);;/q;2*+1/p-2/t11-,12+;;
InChIKeyHTTAXNVDGROPPD-FYPKGCJUSA-L
MW384.32 g/mol
LogP-3.10
Rot. Bonds8

About disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate

disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate (PubChem CID 118899012) has the molecular formula C17H23Na2O5P and a molecular weight of 384.32 g/mol. Its IUPAC name is disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate.

Molecular Properties

Compound Namedisodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate
PubChem CID118899012
Molecular FormulaC17H23Na2O5P
Molecular Weight384.32 g/mol
Exact Mass384.11
IUPAC Namedisodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate
SMILESC[C@H](c1cccc([C@H](C)C2CC2)c1OCOP(=O)([O-])[O-])C1CC1.[Na+].[Na+]
InChIInChI=1S/C17H25O5P.2Na/c1-11(13-6-7-13)15-4-3-5-16(12(2)14-8-9-14)17(15)21-10-22-23(18,19)20;;/h3-5,11-14H,6-10H2,1-2H3,(H2,18,19,20);;/q;2*+1/p-2/t11-,12+;;
InChIKeyHTTAXNVDGROPPD-FYPKGCJUSA-L
XLogP-3.10
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium [2-(1-cyclopropylethyl)-6-(4-methoxy-4-oxobutan-2-yl)phenoxy]methoxy-oxido-oxophosphanium
CID 175709298
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid
CID 118899079
1-[(1R)-1-cyclobutylethyl]-2-ethoxy-3-propan-2-ylbenzene
CID 118951939
1-bromo-3-[(1R)-1-cyclopropylethyl]-2-ethoxybenzene
CID 130323975
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate
CID 123808598
1-butan-2-yl-3-(1-cyclopropylethyl)-2-methoxybenzene
CID 118911595
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate
CID 118899037
1-butan-2-yl-3-(1-cyclopropylethyl)-2-methoxybenzene;ethane
CID 144742858
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 118899026
[2-[(1S)-1-cyclopropylethyl]-6-methoxyphenyl] hypoiodite
CID 139310380

Frequently Asked Questions

What is the IUPAC name of disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate?
The IUPAC name of disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate (CID 118899012) is disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate.
What is the SMILES notation for disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate?
The canonical SMILES for disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate is C[C@H](c1cccc([C@H](C)C2CC2)c1OCOP(=O)([O-])[O-])C1CC1.[Na+].[Na+].
What is the InChIKey of disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate?
The InChIKey is HTTAXNVDGROPPD-FYPKGCJUSA-L. The full InChI is InChI=1S/C17H25O5P.2Na/c1-11(13-6-7-13)15-4-3-5-16(12(2)14-8-9-14)17(15)21-10-22-23(18,19)20;;/h3-5,11-14H,6-10H2,1-2H3,(H2,18,19,20);;/q;2*+1/p-2/t11-,12+;;.
What are the key properties of disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate?
disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate has a molecular weight of 384.32 g/mol, XLogP of -3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate is sourced from PubChem (CID 118899012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).