(3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine

C28H31NO3 — CID 174039635

IUPAC(3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine
SMILESC1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CNC1
InChIInChI=1S/C28H31NO3/c1-4-11-23(12-5-1)20-30-26-17-10-18-29-19-27(31-21-24-13-6-2-7-14-24)28(26)32-22-25-15-8-3-9-16-25/h1-17,26-29H,18-22H2/t26-,27+,28+/m1/s1
InChIKeyMAMMUKCFUJKYKD-PKTNWEFCSA-N
MW429.56 g/mol
LogP4.90
Rot. Bonds9

About (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine

(3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine (PubChem CID 174039635) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine.

Molecular Properties

Compound Name(3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine
PubChem CID174039635
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine
SMILESC1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CNC1
InChIInChI=1S/C28H31NO3/c1-4-11-23(12-5-1)20-30-26-17-10-18-29-19-27(31-21-24-13-6-2-7-14-24)28(26)32-22-25-15-8-3-9-16-25/h1-17,26-29H,18-22H2/t26-,27+,28+/m1/s1
InChIKeyMAMMUKCFUJKYKD-PKTNWEFCSA-N
XLogP4.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine?
The IUPAC name of (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine (CID 174039635) is (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine.
What is the SMILES notation for (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine?
The canonical SMILES for (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine is C1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CNC1.
What is the InChIKey of (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine?
The InChIKey is MAMMUKCFUJKYKD-PKTNWEFCSA-N. The full InChI is InChI=1S/C28H31NO3/c1-4-11-23(12-5-1)20-30-26-17-10-18-29-19-27(31-21-24-13-6-2-7-14-24)28(26)32-22-25-15-8-3-9-16-25/h1-17,26-29H,18-22H2/t26-,27+,28+/m1/s1.
What are the key properties of (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine?
(3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine has a molecular weight of 429.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,4,5-tris(phenylmethoxy)-1,2,3,4,5,8-hexahydroazocine is sourced from PubChem (CID 174039635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).