(2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol

C16H24O3 — CID 177448453

IUPAC(2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol
SMILESCOC[C@@]1(O)CCCCO[C@H]1CCc1ccccc1
InChIInChI=1S/C16H24O3/c1-18-13-16(17)11-5-6-12-19-15(16)10-9-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3/t15-,16-/m0/s1
InChIKeyMRDPSARQUUBXBR-HOTGVXAUSA-N
MW264.36 g/mol
LogP2.57
Rot. Bonds5

About (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol

(2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol (PubChem CID 177448453) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol.

Molecular Properties

Compound Name(2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol
PubChem CID177448453
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol
SMILESCOC[C@@]1(O)CCCCO[C@H]1CCc1ccccc1
InChIInChI=1S/C16H24O3/c1-18-13-16(17)11-5-6-12-19-15(16)10-9-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3/t15-,16-/m0/s1
InChIKeyMRDPSARQUUBXBR-HOTGVXAUSA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol?
The IUPAC name of (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol (CID 177448453) is (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol.
What is the SMILES notation for (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol?
The canonical SMILES for (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol is COC[C@@]1(O)CCCCO[C@H]1CCc1ccccc1.
What is the InChIKey of (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol?
The InChIKey is MRDPSARQUUBXBR-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H24O3/c1-18-13-16(17)11-5-6-12-19-15(16)10-9-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol?
(2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol has a molecular weight of 264.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(methoxymethyl)-2-(2-phenylethyl)oxepan-3-ol is sourced from PubChem (CID 177448453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).