(1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C19H21NO4S — CID 28960355

IUPAC(1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOc1ccccc1CN[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C19H21NO4S/c21-14-9-5-4-6-12(14)10-20-16-15-11-23-19(24-15)18(17(16)22)25-13-7-2-1-3-8-13/h1-9,15-22H,10-11H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyAGUBEXLUYDPTRA-UJWQCDCRSA-N
MW359.45 g/mol
LogP2.13
Rot. Bonds5

About (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960355) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960355
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOc1ccccc1CN[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C19H21NO4S/c21-14-9-5-4-6-12(14)10-20-16-15-11-23-19(24-15)18(17(16)22)25-13-7-2-1-3-8-13/h1-9,15-22H,10-11H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyAGUBEXLUYDPTRA-UJWQCDCRSA-N
XLogP2.13
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960355) is (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is Oc1ccccc1CN[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is AGUBEXLUYDPTRA-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-14-9-5-4-6-12(14)10-20-16-15-11-23-19(24-15)18(17(16)22)25-13-7-2-1-3-8-13/h1-9,15-22H,10-11H2/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 359.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).