potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate

C28H38KO13PS — CID 23685642

IUPACpotassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate
SMILESCCCOc1c(OCCCOP(=O)([O-])O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.[K+]
InChIInChI=1S/C28H39O13PS.K/c1-6-10-39-28-25(38-11-7-12-40-42(30,31)32)15-20(16-26(28)43(33,34)17-18(2)29)22-9-8-21(41-22)19-13-23(35-3)27(37-5)24(14-19)36-4;/h13-16,21-22H,6-12,17H2,1-5H3,(H2,30,31,32);/q;+1/p-1/t21-,22-;/m0./s1
InChIKeySKQBSRYLMISHKB-VROPFNGYSA-M
MW684.74 g/mol
LogP0.71
Rot. Bonds17

About potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate

potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate (PubChem CID 23685642) has the molecular formula C28H38KO13PS and a molecular weight of 684.74 g/mol. Its IUPAC name is potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate.

Molecular Properties

Compound Namepotassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate
PubChem CID23685642
Molecular FormulaC28H38KO13PS
Molecular Weight684.74 g/mol
Exact Mass684.14
IUPAC Namepotassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate
SMILESCCCOc1c(OCCCOP(=O)([O-])O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.[K+]
InChIInChI=1S/C28H39O13PS.K/c1-6-10-39-28-25(38-11-7-12-40-42(30,31)32)15-20(16-26(28)43(33,34)17-18(2)29)22-9-8-21(41-22)19-13-23(35-3)27(37-5)24(14-19)36-4;/h13-16,21-22H,6-12,17H2,1-5H3,(H2,30,31,32);/q;+1/p-1/t21-,22-;/m0./s1
InChIKeySKQBSRYLMISHKB-VROPFNGYSA-M
XLogP0.71
TPSA176.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate?
The IUPAC name of potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate (CID 23685642) is potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate.
What is the SMILES notation for potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate?
The canonical SMILES for potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate is CCCOc1c(OCCCOP(=O)([O-])O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.[K+].
What is the InChIKey of potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate?
The InChIKey is SKQBSRYLMISHKB-VROPFNGYSA-M. The full InChI is InChI=1S/C28H39O13PS.K/c1-6-10-39-28-25(38-11-7-12-40-42(30,31)32)15-20(16-26(28)43(33,34)17-18(2)29)22-9-8-21(41-22)19-13-23(35-3)27(37-5)24(14-19)36-4;/h13-16,21-22H,6-12,17H2,1-5H3,(H2,30,31,32);/q;+1/p-1/t21-,22-;/m0./s1.
What are the key properties of potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate?
potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate has a molecular weight of 684.74 g/mol, XLogP of 0.71, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl hydrogen phosphate is sourced from PubChem (CID 23685642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).