(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

C27H29NO3S — CID 54471532

IUPAC(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc([C@H]2COc3ccc(O)cc3[C@H]2c2ccc(SCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO3S/c29-21-7-3-19(4-8-21)25-18-31-26-12-9-22(30)17-24(26)27(25)20-5-10-23(11-6-20)32-16-15-28-13-1-2-14-28/h3-12,17,25,27,29-30H,1-2,13-16,18H2/t25-,27-/m1/s1
InChIKeyXISBCJMCKRCWHJ-XNMGPUDCSA-N
MW447.60 g/mol
LogP5.59
Rot. Bonds6

About (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 54471532) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID54471532
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc([C@H]2COc3ccc(O)cc3[C@H]2c2ccc(SCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO3S/c29-21-7-3-19(4-8-21)25-18-31-26-12-9-22(30)17-24(26)27(25)20-5-10-23(11-6-20)32-16-15-28-13-1-2-14-28/h3-12,17,25,27,29-30H,1-2,13-16,18H2/t25-,27-/m1/s1
InChIKeyXISBCJMCKRCWHJ-XNMGPUDCSA-N
XLogP5.59
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 54471532) is (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc([C@H]2COc3ccc(O)cc3[C@H]2c2ccc(SCCN3CCCC3)cc2)cc1.
What is the InChIKey of (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is XISBCJMCKRCWHJ-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H29NO3S/c29-21-7-3-19(4-8-21)25-18-31-26-12-9-22(30)17-24(26)27(25)20-5-10-23(11-6-20)32-16-15-28-13-1-2-14-28/h3-12,17,25,27,29-30H,1-2,13-16,18H2/t25-,27-/m1/s1.
What are the key properties of (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 447.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 54471532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).