(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

C20H23NO4S — CID 42624548

IUPAC(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESOC[C@H]1O[C@@H](Sc2ccccc2)[C@H]2CON(Cc3ccccc3)[C@@H]1[C@@H]2O
InChIInChI=1S/C20H23NO4S/c22-12-17-18-19(23)16(20(25-17)26-15-9-5-2-6-10-15)13-24-21(18)11-14-7-3-1-4-8-14/h1-10,16-20,22-23H,11-13H2/t16-,17+,18-,19+,20-/m0/s1
InChIKeyOEUPOPUSNALNCE-YHDCXSKOSA-N
MW373.47 g/mol
LogP2.29
Rot. Bonds5

About (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 42624548) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
PubChem CID42624548
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESOC[C@H]1O[C@@H](Sc2ccccc2)[C@H]2CON(Cc3ccccc3)[C@@H]1[C@@H]2O
InChIInChI=1S/C20H23NO4S/c22-12-17-18-19(23)16(20(25-17)26-15-9-5-2-6-10-15)13-24-21(18)11-14-7-3-1-4-8-14/h1-10,16-20,22-23H,11-13H2/t16-,17+,18-,19+,20-/m0/s1
InChIKeyOEUPOPUSNALNCE-YHDCXSKOSA-N
XLogP2.29
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol with MolForge

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Related Compounds

(1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 42624547
(1R,5S,6S,8S,9R)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 101907352
(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 135026658
(2S,3R,4R,5S,6S)-3-(benzylamino)-2,5-bis(hydroxymethyl)-6-phenylsulfanyloxan-4-ol
CID 102423720

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (CID 42624548) is (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is OC[C@H]1O[C@@H](Sc2ccccc2)[C@H]2CON(Cc3ccccc3)[C@@H]1[C@@H]2O.
What is the InChIKey of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is OEUPOPUSNALNCE-YHDCXSKOSA-N. The full InChI is InChI=1S/C20H23NO4S/c22-12-17-18-19(23)16(20(25-17)26-15-9-5-2-6-10-15)13-24-21(18)11-14-7-3-1-4-8-14/h1-10,16-20,22-23H,11-13H2/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 373.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 42624548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).