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

C19H27NO3S — CID 28960349

IUPAC(1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C19H27NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-21H,1,3-4,7-8,11-12H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyQKZBQZSPILHSQU-UJWQCDCRSA-N
MW349.50 g/mol
LogP2.80
Rot. Bonds5

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

(1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960349) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960349
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C19H27NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-21H,1,3-4,7-8,11-12H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeyQKZBQZSPILHSQU-UJWQCDCRSA-N
XLogP2.80
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960349) is (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is QKZBQZSPILHSQU-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H27NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-21H,1,3-4,7-8,11-12H2/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 349.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).