1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol

C32H44N2O9S — CID 18643887

IUPAC1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCCn2ccnc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C32H44N2O9S/c1-6-14-42-32-29(41-15-8-7-12-34-13-11-33-21-34)18-24(19-30(32)44(36,37)20-22(2)35)26-10-9-25(43-26)23-16-27(38-3)31(40-5)28(17-23)39-4/h11,13,16-19,21-22,25-26,35H,6-10,12,14-15,20H2,1-5H3/t22?,25-,26-/m0/s1
InChIKeyCVIQQIPCRYNBBF-DDZRMCBLSA-N
MW632.78 g/mol
LogP5.30
Rot. Bonds17

About 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol

1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 18643887) has the molecular formula C32H44N2O9S and a molecular weight of 632.78 g/mol. Its IUPAC name is 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
PubChem CID18643887
Molecular FormulaC32H44N2O9S
Molecular Weight632.78 g/mol
Exact Mass632.28
IUPAC Name1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCCn2ccnc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C32H44N2O9S/c1-6-14-42-32-29(41-15-8-7-12-34-13-11-33-21-34)18-24(19-30(32)44(36,37)20-22(2)35)26-10-9-25(43-26)23-16-27(38-3)31(40-5)28(17-23)39-4/h11,13,16-19,21-22,25-26,35H,6-10,12,14-15,20H2,1-5H3/t22?,25-,26-/m0/s1
InChIKeyCVIQQIPCRYNBBF-DDZRMCBLSA-N
XLogP5.30
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 18643887) is 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCCCCn2ccnc2)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-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The InChIKey is CVIQQIPCRYNBBF-DDZRMCBLSA-N. The full InChI is InChI=1S/C32H44N2O9S/c1-6-14-42-32-29(41-15-8-7-12-34-13-11-33-21-34)18-24(19-30(32)44(36,37)20-22(2)35)26-10-9-25(43-26)23-16-27(38-3)31(40-5)28(17-23)39-4/h11,13,16-19,21-22,25-26,35H,6-10,12,14-15,20H2,1-5H3/t22?,25-,26-/m0/s1.
What are the key properties of 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 632.78 g/mol, XLogP of 5.30, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-imidazol-1-ylbutoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 18643887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).