(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol

C23H30O5 — CID 122207088

IUPAC(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
SMILESOC[C@H]1O[C@@H](CCOCc2ccccc2)[C@H](OCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C23H30O5/c24-15-23-20(25)11-12-21(27-17-19-9-5-2-6-10-19)22(28-23)13-14-26-16-18-7-3-1-4-8-18/h1-10,20-25H,11-17H2/t20-,21+,22-,23+/m0/s1
InChIKeyWPLDTWWJGGMYNB-GSPCLOLRSA-N
MW386.49 g/mol
LogP3.08
Rot. Bonds9

About (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol

(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol (PubChem CID 122207088) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol.

Molecular Properties

Compound Name(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
PubChem CID122207088
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
SMILESOC[C@H]1O[C@@H](CCOCc2ccccc2)[C@H](OCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C23H30O5/c24-15-23-20(25)11-12-21(27-17-19-9-5-2-6-10-19)22(28-23)13-14-26-16-18-7-3-1-4-8-18/h1-10,20-25H,11-17H2/t20-,21+,22-,23+/m0/s1
InChIKeyWPLDTWWJGGMYNB-GSPCLOLRSA-N
XLogP3.08
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde;(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 88606195

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol?
The IUPAC name of (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol (CID 122207088) is (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol.
What is the SMILES notation for (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol?
The canonical SMILES for (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol is OC[C@H]1O[C@@H](CCOCc2ccccc2)[C@H](OCc2ccccc2)CC[C@@H]1O.
What is the InChIKey of (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol?
The InChIKey is WPLDTWWJGGMYNB-GSPCLOLRSA-N. The full InChI is InChI=1S/C23H30O5/c24-15-23-20(25)11-12-21(27-17-19-9-5-2-6-10-19)22(28-23)13-14-26-16-18-7-3-1-4-8-18/h1-10,20-25H,11-17H2/t20-,21+,22-,23+/m0/s1.
What are the key properties of (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol?
(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol has a molecular weight of 386.49 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol is sourced from PubChem (CID 122207088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).