(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol

C35H45NO9 — CID 134864927

IUPAC(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
SMILESCOC1OC(CN2C[C@@H](CO)O[C@H](OC)[C@H](O)C2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H45NO9/c1-39-34-29(38)19-36(18-28(21-37)44-34)20-30-31(41-22-25-12-6-3-7-13-25)32(42-23-26-14-8-4-9-15-26)33(35(40-2)45-30)43-24-27-16-10-5-11-17-27/h3-17,28-35,37-38H,18-24H2,1-2H3/t28-,29+,30?,31?,32?,33?,34-,35?/m0/s1
InChIKeyWLLJRUBTONAQQZ-ZSIMKZKOSA-N
MW623.74 g/mol
LogP3.14
Rot. Bonds14

About (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol

(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol (PubChem CID 134864927) has the molecular formula C35H45NO9 and a molecular weight of 623.74 g/mol. Its IUPAC name is (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
PubChem CID134864927
Molecular FormulaC35H45NO9
Molecular Weight623.74 g/mol
Exact Mass623.31
IUPAC Name(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
SMILESCOC1OC(CN2C[C@@H](CO)O[C@H](OC)[C@H](O)C2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H45NO9/c1-39-34-29(38)19-36(18-28(21-37)44-34)20-30-31(41-22-25-12-6-3-7-13-25)32(42-23-26-14-8-4-9-15-26)33(35(40-2)45-30)43-24-27-16-10-5-11-17-27/h3-17,28-35,37-38H,18-24H2,1-2H3/t28-,29+,30?,31?,32?,33?,34-,35?/m0/s1
InChIKeyWLLJRUBTONAQQZ-ZSIMKZKOSA-N
XLogP3.14
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.74
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol with MolForge

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Related Compounds

(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
CID 21573885
[(2R,4S,5S)-5-amino-4-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxyazepan-2-yl]methanol
CID 44375870
1-Deoxy-1-(butyl((phenylmethoxy)carbonyl)amino)-2,3,4,6-tetrakis-O-(phenylmethyl)-D-galactitol
CID 165340806
(2S,3R,4S,5R)-4-[fluoro-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134883551
methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11202043
(3S,4S,5R,6R,7R)-1-benzyl-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 101881806
(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11005431
(3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 11091975
3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol
CID 11477507
(2R,4aR,6S,7S,8S,8aS)-7-[(3R,4R)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14967173
(3S,4S,5S,6R,7R)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 16220601
(2R,4aR,6R,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 21576352

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol (CID 134864927) is (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol is COC1OC(CN2C[C@@H](CO)O[C@H](OC)[C@H](O)C2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is WLLJRUBTONAQQZ-ZSIMKZKOSA-N. The full InChI is InChI=1S/C35H45NO9/c1-39-34-29(38)19-36(18-28(21-37)44-34)20-30-31(41-22-25-12-6-3-7-13-25)32(42-23-26-14-8-4-9-15-26)33(35(40-2)45-30)43-24-27-16-10-5-11-17-27/h3-17,28-35,37-38H,18-24H2,1-2H3/t28-,29+,30?,31?,32?,33?,34-,35?/m0/s1.
What are the key properties of (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol?
(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 623.74 g/mol, XLogP of 3.14, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 134864927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).