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

C28H31NO2S — CID 67595416

IUPAC(3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@H](c1ccc(SCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChIInChI=1S/C28H31NO2S/c30-23-11-14-27-25(19-23)28(26(20-31-27)21-7-2-1-3-8-21)22-9-12-24(13-10-22)32-18-6-17-29-15-4-5-16-29/h1-3,7-14,19,26,28,30H,4-6,15-18,20H2/t26-,28-/m0/s1
InChIKeyMATBNMVPVJFFNI-XCZPVHLTSA-N
MW445.63 g/mol
LogP6.28
Rot. Bonds7

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

(3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 67595416) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID67595416
Molecular FormulaC28H31NO2S
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC Name(3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@H](c1ccc(SCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChIInChI=1S/C28H31NO2S/c30-23-11-14-27-25(19-23)28(26(20-31-27)21-7-2-1-3-8-21)22-9-12-24(13-10-22)32-18-6-17-29-15-4-5-16-29/h1-3,7-14,19,26,28,30H,4-6,15-18,20H2/t26-,28-/m0/s1
InChIKeyMATBNMVPVJFFNI-XCZPVHLTSA-N
XLogP6.28
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 56.28
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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Related Compounds

(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67595481
(3S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603321
(3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67597433
(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54471532
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67597093
(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54116370
(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67597609
3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 57157982
1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
CID 102510804
(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67596177

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 67595416) is (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc2c(c1)[C@H](c1ccc(SCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2.
What is the InChIKey of (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is MATBNMVPVJFFNI-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H31NO2S/c30-23-11-14-27-25(19-23)28(26(20-31-27)21-7-2-1-3-8-21)22-9-12-24(13-10-22)32-18-6-17-29-15-4-5-16-29/h1-3,7-14,19,26,28,30H,4-6,15-18,20H2/t26-,28-/m0/s1.
What are the key properties of (3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
(3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 445.63 g/mol, XLogP of 6.28, 7 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-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 67595416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).