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

C31H42N2O9S2 — CID 18643886

IUPAC1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C31H42N2O9S2/c1-6-12-41-30-27(40-13-7-14-43-31-32-10-11-33-31)17-22(18-28(30)44(35,36)19-20(2)34)24-9-8-23(42-24)21-15-25(37-3)29(39-5)26(16-21)38-4/h10-11,15-18,20,23-24,34H,6-9,12-14,19H2,1-5H3,(H,32,33)/t20?,23-,24-/m0/s1
InChIKeySQXOEWJFEVKPJW-BMTNDILFSA-N
MW650.82 g/mol
LogP5.53
Rot. Bonds17

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

1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 18643886) has the molecular formula C31H42N2O9S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
PubChem CID18643886
Molecular FormulaC31H42N2O9S2
Molecular Weight650.82 g/mol
Exact Mass650.23
IUPAC Name1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C31H42N2O9S2/c1-6-12-41-30-27(40-13-7-14-43-31-32-10-11-33-31)17-22(18-28(30)44(35,36)19-20(2)34)24-9-8-23(42-24)21-15-25(37-3)29(39-5)26(16-21)38-4/h10-11,15-18,20,23-24,34H,6-9,12-14,19H2,1-5H3,(H,32,33)/t20?,23-,24-/m0/s1
InChIKeySQXOEWJFEVKPJW-BMTNDILFSA-N
XLogP5.53
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 55.53
H-Bond Donors ≤ 52
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-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 18643886) is 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-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-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCCCSc2ncc[nH]2)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-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The InChIKey is SQXOEWJFEVKPJW-BMTNDILFSA-N. The full InChI is InChI=1S/C31H42N2O9S2/c1-6-12-41-30-27(40-13-7-14-43-31-32-10-11-33-31)17-22(18-28(30)44(35,36)19-20(2)34)24-9-8-23(42-24)21-15-25(37-3)29(39-5)26(16-21)38-4/h10-11,15-18,20,23-24,34H,6-9,12-14,19H2,1-5H3,(H,32,33)/t20?,23-,24-/m0/s1.
What are the key properties of 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 650.82 g/mol, XLogP of 5.53, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 18643886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).