(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

C30H35NO2S — CID 67595481

IUPAC(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@H](c1ccc(SCCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChIInChI=1S/C30H35NO2S/c32-25-13-16-29-27(21-25)30(28(22-33-29)23-9-3-1-4-10-23)24-11-14-26(15-12-24)34-20-8-2-5-17-31-18-6-7-19-31/h1,3-4,9-16,21,28,30,32H,2,5-8,17-20,22H2/t28-,30-/m0/s1
InChIKeyPEQCFURLVQNTON-JDXGNMNLSA-N
MW473.68 g/mol
LogP7.06
Rot. Bonds9

About (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 67595481) has the molecular formula C30H35NO2S and a molecular weight of 473.68 g/mol. Its IUPAC name is (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID67595481
Molecular FormulaC30H35NO2S
Molecular Weight473.68 g/mol
Exact Mass473.24
IUPAC Name(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@H](c1ccc(SCCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChIInChI=1S/C30H35NO2S/c32-25-13-16-29-27(21-25)30(28(22-33-29)23-9-3-1-4-10-23)24-11-14-26(15-12-24)34-20-8-2-5-17-31-18-6-7-19-31/h1,3-4,9-16,21,28,30,32H,2,5-8,17-20,22H2/t28-,30-/m0/s1
InChIKeyPEQCFURLVQNTON-JDXGNMNLSA-N
XLogP7.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 57.06
H-Bond Donors ≤ 51
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 (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 67595481) is (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc2c(c1)[C@H](c1ccc(SCCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2.
What is the InChIKey of (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is PEQCFURLVQNTON-JDXGNMNLSA-N. The full InChI is InChI=1S/C30H35NO2S/c32-25-13-16-29-27(21-25)30(28(22-33-29)23-9-3-1-4-10-23)24-11-14-26(15-12-24)34-20-8-2-5-17-31-18-6-7-19-31/h1,3-4,9-16,21,28,30,32H,2,5-8,17-20,22H2/t28-,30-/m0/s1.
What are the key properties of (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 473.68 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 67595481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).