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

C29H38N2O9S — CID 67906651

IUPAC1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCc2ncc[nH]2)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C29H38N2O9S/c1-6-11-38-29-25(39-16-27-30-9-10-31-27)14-20(15-26(29)41(33,34)17-18(2)32)22-8-7-21(40-22)19-12-23(35-3)28(37-5)24(13-19)36-4/h9-10,12-15,18,21-22,32H,6-8,11,16-17H2,1-5H3,(H,30,31)/t18?,21-,22-/m1/s1
InChIKeyNVTOFDHZBZBLAB-IPKCRJEZSA-N
MW590.70 g/mol
LogP4.55
Rot. Bonds14

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

1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 67906651) has the molecular formula C29H38N2O9S and a molecular weight of 590.70 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
PubChem CID67906651
Molecular FormulaC29H38N2O9S
Molecular Weight590.70 g/mol
Exact Mass590.23
IUPAC Name1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCc2ncc[nH]2)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)O
InChIInChI=1S/C29H38N2O9S/c1-6-11-38-29-25(39-16-27-30-9-10-31-27)14-20(15-26(29)41(33,34)17-18(2)32)22-8-7-21(40-22)19-12-23(35-3)28(37-5)24(13-19)36-4/h9-10,12-15,18,21-22,32H,6-8,11,16-17H2,1-5H3,(H,30,31)/t18?,21-,22-/m1/s1
InChIKeyNVTOFDHZBZBLAB-IPKCRJEZSA-N
XLogP4.55
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 67906651) is 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCc2ncc[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-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The InChIKey is NVTOFDHZBZBLAB-IPKCRJEZSA-N. The full InChI is InChI=1S/C29H38N2O9S/c1-6-11-38-29-25(39-16-27-30-9-10-31-27)14-20(15-26(29)41(33,34)17-18(2)32)22-8-7-21(40-22)19-12-23(35-3)28(37-5)24(13-19)36-4/h9-10,12-15,18,21-22,32H,6-8,11,16-17H2,1-5H3,(H,30,31)/t18?,21-,22-/m1/s1.
What are the key properties of 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 590.70 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-ylmethoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 67906651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).