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

C31H42N2O9S — CID 18643885

IUPAC1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCn2ccnc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C31H42N2O9S/c1-6-13-41-31-28(40-14-7-11-33-12-10-32-20-33)17-23(18-29(31)43(35,36)19-21(2)34)25-9-8-24(42-25)22-15-26(37-3)30(39-5)27(16-22)38-4/h10,12,15-18,20-21,24-25,34H,6-9,11,13-14,19H2,1-5H3/t21?,24-,25-/m0/s1
InChIKeyBZELVABQYPNGCV-MHKYCTGGSA-N
MW618.75 g/mol
LogP4.91
Rot. Bonds16

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

1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 18643885) has the molecular formula C31H42N2O9S and a molecular weight of 618.75 g/mol. Its IUPAC name is 1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
PubChem CID18643885
Molecular FormulaC31H42N2O9S
Molecular Weight618.75 g/mol
Exact Mass618.26
IUPAC Name1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCn2ccnc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C31H42N2O9S/c1-6-13-41-31-28(40-14-7-11-33-12-10-32-20-33)17-23(18-29(31)43(35,36)19-21(2)34)25-9-8-24(42-25)22-15-26(37-3)30(39-5)27(16-22)38-4/h10,12,15-18,20-21,24-25,34H,6-9,11,13-14,19H2,1-5H3/t21?,24-,25-/m0/s1
InChIKeyBZELVABQYPNGCV-MHKYCTGGSA-N
XLogP4.91
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 54.91
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-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 18643885) is 1-[3-(3-imidazol-1-ylpropoxy)-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-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCCCn2ccnc2)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-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The InChIKey is BZELVABQYPNGCV-MHKYCTGGSA-N. The full InChI is InChI=1S/C31H42N2O9S/c1-6-13-41-31-28(40-14-7-11-33-12-10-32-20-33)17-23(18-29(31)43(35,36)19-21(2)34)25-9-8-24(42-25)22-15-26(37-3)30(39-5)27(16-22)38-4/h10,12,15-18,20-21,24-25,34H,6-9,11,13-14,19H2,1-5H3/t21?,24-,25-/m0/s1.
What are the key properties of 1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 618.75 g/mol, XLogP of 4.91, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-imidazol-1-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 18643885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).