1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one

C28H36O10S — CID 18642276

IUPAC1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
SMILESCCCOc1c(OCC(C)=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C28H36O10S/c1-7-10-36-28-25(37-15-17(2)29)13-20(14-26(28)39(31,32)16-18(3)30)22-9-8-21(38-22)19-11-23(33-4)27(35-6)24(12-19)34-5/h11-14,21-22H,7-10,15-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyZHISMOJHZSVQLU-VXKWHMMOSA-N
MW564.65 g/mol
LogP4.42
Rot. Bonds14

About 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one

1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one (PubChem CID 18642276) has the molecular formula C28H36O10S and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
PubChem CID18642276
Molecular FormulaC28H36O10S
Molecular Weight564.65 g/mol
Exact Mass564.20
IUPAC Name1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
SMILESCCCOc1c(OCC(C)=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C28H36O10S/c1-7-10-36-28-25(37-15-17(2)29)13-20(14-26(28)39(31,32)16-18(3)30)22-9-8-21(38-22)19-11-23(33-4)27(35-6)24(12-19)34-5/h11-14,21-22H,7-10,15-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyZHISMOJHZSVQLU-VXKWHMMOSA-N
XLogP4.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 139747589
1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
CID 15078306
3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propylphosphonic acid
CID 139663191
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
(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
dibenzyl 3-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl phosphate
CID 10463175
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
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-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
CID 58753101

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
The IUPAC name of 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one (CID 18642276) is 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
The canonical SMILES for 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one is CCCOc1c(OCC(C)=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 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
The InChIKey is ZHISMOJHZSVQLU-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H36O10S/c1-7-10-36-28-25(37-15-17(2)29)13-20(14-26(28)39(31,32)16-18(3)30)22-9-8-21(38-22)19-11-23(33-4)27(35-6)24(12-19)34-5/h11-14,21-22H,7-10,15-16H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one?
1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one has a molecular weight of 564.65 g/mol, XLogP of 4.42, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one is sourced from PubChem (CID 18642276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).