2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol

C27H38O9S — CID 15078318

IUPAC2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
SMILESCCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(=O)(=O)CCO)c1OCCC
InChIInChI=1S/C27H38O9S/c1-6-11-34-24-16-19(17-25(27(24)35-12-7-2)37(29,30)13-10-28)21-9-8-20(36-21)18-14-22(31-3)26(33-5)23(15-18)32-4/h14-17,20-21,28H,6-13H2,1-5H3/t20-,21-/m1/s1
InChIKeyDUEYRZBSDNFWAI-NHCUHLMSSA-N
MW538.66 g/mol
LogP4.65
Rot. Bonds14

About 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol

2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol (PubChem CID 15078318) has the molecular formula C27H38O9S and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
PubChem CID15078318
Molecular FormulaC27H38O9S
Molecular Weight538.66 g/mol
Exact Mass538.22
IUPAC Name2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
SMILESCCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(=O)(=O)CCO)c1OCCC
InChIInChI=1S/C27H38O9S/c1-6-11-34-24-16-19(17-25(27(24)35-12-7-2)37(29,30)13-10-28)21-9-8-20(36-21)18-14-22(31-3)26(33-5)23(15-18)32-4/h14-17,20-21,28H,6-13H2,1-5H3/t20-,21-/m1/s1
InChIKeyDUEYRZBSDNFWAI-NHCUHLMSSA-N
XLogP4.65
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol?
The IUPAC name of 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol (CID 15078318) is 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol?
The canonical SMILES for 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol is CCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(=O)(=O)CCO)c1OCCC.
What is the InChIKey of 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol?
The InChIKey is DUEYRZBSDNFWAI-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H38O9S/c1-6-11-34-24-16-19(17-25(27(24)35-12-7-2)37(29,30)13-10-28)21-9-8-20(36-21)18-14-22(31-3)26(33-5)23(15-18)32-4/h14-17,20-21,28H,6-13H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol?
2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol has a molecular weight of 538.66 g/mol, XLogP of 4.65, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol is sourced from PubChem (CID 15078318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).