(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol

C42H45NO5 — CID 135009168

IUPAC(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
SMILESO[C@H]1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H45NO5/c44-39-27-43(26-33-16-6-1-7-17-33)38(32-45-28-34-18-8-2-9-19-34)40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(39)47-30-36-22-12-4-13-23-36/h1-25,38-42,44H,26-32H2/t38-,39-,40+,41-,42-/m0/s1
InChIKeySCYPXPMZQLFNGN-SRWPCTQNSA-N
MW643.82 g/mol
LogP7.20
Rot. Bonds15

About (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol

(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol (PubChem CID 135009168) has the molecular formula C42H45NO5 and a molecular weight of 643.82 g/mol. Its IUPAC name is (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol.

Molecular Properties

Compound Name(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
PubChem CID135009168
Molecular FormulaC42H45NO5
Molecular Weight643.82 g/mol
Exact Mass643.33
IUPAC Name(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
SMILESO[C@H]1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H45NO5/c44-39-27-43(26-33-16-6-1-7-17-33)38(32-45-28-34-18-8-2-9-19-34)40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(39)47-30-36-22-12-4-13-23-36/h1-25,38-42,44H,26-32H2/t38-,39-,40+,41-,42-/m0/s1
InChIKeySCYPXPMZQLFNGN-SRWPCTQNSA-N
XLogP7.20
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
1-butyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidine-3,4-diol
CID 139292716
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 45142413
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
CID 101249026
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol?
The IUPAC name of (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol (CID 135009168) is (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol.
What is the SMILES notation for (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol?
The canonical SMILES for (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol is O[C@H]1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol?
The InChIKey is SCYPXPMZQLFNGN-SRWPCTQNSA-N. The full InChI is InChI=1S/C42H45NO5/c44-39-27-43(26-33-16-6-1-7-17-33)38(32-45-28-34-18-8-2-9-19-34)40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(39)47-30-36-22-12-4-13-23-36/h1-25,38-42,44H,26-32H2/t38-,39-,40+,41-,42-/m0/s1.
What are the key properties of (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol?
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol has a molecular weight of 643.82 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol is sourced from PubChem (CID 135009168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).