4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol

C31H38O9S2 — CID 67906978

IUPAC4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol
SMILESCCCS(=O)(=O)c1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(O)cc1
InChIInChI=1S/C31H38O9S2/c1-6-15-42(33,34)29-19-21(18-28(37-4)31(29)39-13-14-41-23-9-7-22(32)8-10-23)25-12-11-24(40-25)20-16-26(35-2)30(38-5)27(17-20)36-3/h7-10,16-19,24-25,32H,6,11-15H2,1-5H3/t24-,25-/m1/s1
InChIKeyQOTWMYCWPBOUBA-JWQCQUIFSA-N
MW618.77 g/mol
LogP6.37
Rot. Bonds14

About 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol

4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol (PubChem CID 67906978) has the molecular formula C31H38O9S2 and a molecular weight of 618.77 g/mol. Its IUPAC name is 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol.

Molecular Properties

Compound Name4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol
PubChem CID67906978
Molecular FormulaC31H38O9S2
Molecular Weight618.77 g/mol
Exact Mass618.20
IUPAC Name4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol
SMILESCCCS(=O)(=O)c1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(O)cc1
InChIInChI=1S/C31H38O9S2/c1-6-15-42(33,34)29-19-21(18-28(37-4)31(29)39-13-14-41-23-9-7-22(32)8-10-23)25-12-11-24(40-25)20-16-26(35-2)30(38-5)27(17-20)36-3/h7-10,16-19,24-25,32H,6,11-15H2,1-5H3/t24-,25-/m1/s1
InChIKeyQOTWMYCWPBOUBA-JWQCQUIFSA-N
XLogP6.37
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol?
The IUPAC name of 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol (CID 67906978) is 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol.
What is the SMILES notation for 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol?
The canonical SMILES for 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol is CCCS(=O)(=O)c1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol?
The InChIKey is QOTWMYCWPBOUBA-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H38O9S2/c1-6-15-42(33,34)29-19-21(18-28(37-4)31(29)39-13-14-41-23-9-7-22(32)8-10-23)25-12-11-24(40-25)20-16-26(35-2)30(38-5)27(17-20)36-3/h7-10,16-19,24-25,32H,6,11-15H2,1-5H3/t24-,25-/m1/s1.
What are the key properties of 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol?
4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol has a molecular weight of 618.77 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-6-propylsulfonyl-4-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]phenol is sourced from PubChem (CID 67906978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).