(5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol

C15H23NO3 — CID 58158434

IUPAC(5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol
SMILESC[C@H](N[C@@H]1COC(C)(C)OC[C@H]1O)c1ccccc1
InChIInChI=1S/C15H23NO3/c1-11(12-7-5-4-6-8-12)16-13-9-18-15(2,3)19-10-14(13)17/h4-8,11,13-14,16-17H,9-10H2,1-3H3/t11-,13+,14+/m0/s1
InChIKeyOVGVBCFTOXTZDO-IACUBPJLSA-N
MW265.35 g/mol
LogP1.85
Rot. Bonds3

About (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol

(5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol (PubChem CID 58158434) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol.

Molecular Properties

Compound Name(5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol
PubChem CID58158434
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol
SMILESC[C@H](N[C@@H]1COC(C)(C)OC[C@H]1O)c1ccccc1
InChIInChI=1S/C15H23NO3/c1-11(12-7-5-4-6-8-12)16-13-9-18-15(2,3)19-10-14(13)17/h4-8,11,13-14,16-17H,9-10H2,1-3H3/t11-,13+,14+/m0/s1
InChIKeyOVGVBCFTOXTZDO-IACUBPJLSA-N
XLogP1.85
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol?
The IUPAC name of (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol (CID 58158434) is (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol.
What is the SMILES notation for (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol?
The canonical SMILES for (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol is C[C@H](N[C@@H]1COC(C)(C)OC[C@H]1O)c1ccccc1.
What is the InChIKey of (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol?
The InChIKey is OVGVBCFTOXTZDO-IACUBPJLSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(12-7-5-4-6-8-12)16-13-9-18-15(2,3)19-10-14(13)17/h4-8,11,13-14,16-17H,9-10H2,1-3H3/t11-,13+,14+/m0/s1.
What are the key properties of (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol?
(5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol has a molecular weight of 265.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol is sourced from PubChem (CID 58158434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).