3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid

C28H39O12PS — CID 139663191

IUPAC3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid
SMILESCCCOc1c(OCCCP(=O)(O)O)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C28H39O12PS/c1-6-10-39-28-25(38-11-7-12-41(30,31)32)15-20(16-26(28)42(33,34)17-18(2)29)22-9-8-21(40-22)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)/t21-,22-/m1/s1
InChIKeyDIENZTAUVHUWSV-FGZHOGPDSA-N
MW630.65 g/mol
LogP4.40
Rot. Bonds16

About 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid

3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid (PubChem CID 139663191) has the molecular formula C28H39O12PS and a molecular weight of 630.65 g/mol. Its IUPAC name is 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid
PubChem CID139663191
Molecular FormulaC28H39O12PS
Molecular Weight630.65 g/mol
Exact Mass630.19
IUPAC Name3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid
SMILESCCCOc1c(OCCCP(=O)(O)O)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C28H39O12PS/c1-6-10-39-28-25(38-11-7-12-41(30,31)32)15-20(16-26(28)42(33,34)17-18(2)29)22-9-8-21(40-22)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)/t21-,22-/m1/s1
InChIKeyDIENZTAUVHUWSV-FGZHOGPDSA-N
XLogP4.40
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
CID 15078306
1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 18642276
dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate
CID 10463175
1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
CID 18643870
2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
CID 15078318
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 139747589
3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine
CID 18467384
(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
CID 10393192
3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
CID 18642295
(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
3-[3-[2-(methylamino)propylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
CID 18642271
1-[3-(3-piperidin-1-ylpropoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
CID 67906984

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid?
The IUPAC name of 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid (CID 139663191) is 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid.
What is the SMILES notation for 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid?
The canonical SMILES for 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid is CCCOc1c(OCCCP(=O)(O)O)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.
What is the InChIKey of 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid?
The InChIKey is DIENZTAUVHUWSV-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H39O12PS/c1-6-10-39-28-25(38-11-7-12-41(30,31)32)15-20(16-26(28)42(33,34)17-18(2)29)22-9-8-21(40-22)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)/t21-,22-/m1/s1.
What are the key properties of 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid?
3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid has a molecular weight of 630.65 g/mol, XLogP of 4.40, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid is sourced from PubChem (CID 139663191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).