4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol

C23H32O3S — CID 73354278

IUPAC4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol
SMILESCC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCSCCO)c1ccc(O)cc1
InChIInChI=1S/C23H32O3S/c1-3-23(2,19-9-13-21(26)14-10-19)22(6-4-5-16-27-17-15-24)18-7-11-20(25)12-8-18/h7-14,22,24-26H,3-6,15-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyFVARSNMRRKTNME-PKTZIBPZSA-N
MW388.57 g/mol
LogP5.45
Rot. Bonds11

About 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol

4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol (PubChem CID 73354278) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol.

Molecular Properties

Compound Name4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol
PubChem CID73354278
Molecular FormulaC23H32O3S
Molecular Weight388.57 g/mol
Exact Mass388.21
IUPAC Name4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol
SMILESCC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCSCCO)c1ccc(O)cc1
InChIInChI=1S/C23H32O3S/c1-3-23(2,19-9-13-21(26)14-10-19)22(6-4-5-16-27-17-15-24)18-7-11-20(25)12-8-18/h7-14,22,24-26H,3-6,15-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyFVARSNMRRKTNME-PKTZIBPZSA-N
XLogP5.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol?
The IUPAC name of 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol (CID 73354278) is 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol.
What is the SMILES notation for 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol?
The canonical SMILES for 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol is CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCSCCO)c1ccc(O)cc1.
What is the InChIKey of 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol?
The InChIKey is FVARSNMRRKTNME-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H32O3S/c1-3-23(2,19-9-13-21(26)14-10-19)22(6-4-5-16-27-17-15-24)18-7-11-20(25)12-8-18/h7-14,22,24-26H,3-6,15-17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol?
4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol has a molecular weight of 388.57 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-8-(2-hydroxyethylsulfanyl)-3-(4-hydroxyphenyl)-3-methyloctan-4-yl]phenol is sourced from PubChem (CID 73354278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).