(3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol

C27H31NO4 — CID 23248805

IUPAC(3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol
SMILESO[C@H]1[C@H](O)[C@@H](OCc2ccccc2)CN(Cc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO4/c29-26-24(31-19-22-12-6-2-7-13-22)17-28(16-21-10-4-1-5-11-21)18-25(27(26)30)32-20-23-14-8-3-9-15-23/h1-15,24-27,29-30H,16-20H2/t24-,25-,26+,27+/m0/s1
InChIKeyKSYCMABVKKOEGH-GWMMUDDPSA-N
MW433.55 g/mol
LogP3.39
Rot. Bonds8

About (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol

(3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol (PubChem CID 23248805) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol.

Molecular Properties

Compound Name(3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol
PubChem CID23248805
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol
SMILESO[C@H]1[C@H](O)[C@@H](OCc2ccccc2)CN(Cc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO4/c29-26-24(31-19-22-12-6-2-7-13-22)17-28(16-21-10-4-1-5-11-21)18-25(27(26)30)32-20-23-14-8-3-9-15-23/h1-15,24-27,29-30H,16-20H2/t24-,25-,26+,27+/m0/s1
InChIKeyKSYCMABVKKOEGH-GWMMUDDPSA-N
XLogP3.39
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol?
The IUPAC name of (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol (CID 23248805) is (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol.
What is the SMILES notation for (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol?
The canonical SMILES for (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol is O[C@H]1[C@H](O)[C@@H](OCc2ccccc2)CN(Cc2ccccc2)C[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol?
The InChIKey is KSYCMABVKKOEGH-GWMMUDDPSA-N. The full InChI is InChI=1S/C27H31NO4/c29-26-24(31-19-22-12-6-2-7-13-22)17-28(16-21-10-4-1-5-11-21)18-25(27(26)30)32-20-23-14-8-3-9-15-23/h1-15,24-27,29-30H,16-20H2/t24-,25-,26+,27+/m0/s1.
What are the key properties of (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol?
(3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol has a molecular weight of 433.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6S)-1-benzyl-3,6-bis(phenylmethoxy)azepane-4,5-diol is sourced from PubChem (CID 23248805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).