(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol

C37H41NO4 — CID 57327255

IUPAC(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol
SMILESC=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C37H41NO4/c1-2-15-33-35(40-26-30-18-9-4-10-19-30)37(42-28-32-22-13-6-14-23-32)36(41-27-31-20-11-5-12-21-31)34(39)25-38(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-37,39H,1,15,24-28H2/t33-,34+,35-,36+,37+/m0/s1
InChIKeyXZNOFKMDNBGTNQ-HKPHLGJNSA-N
MW563.74 g/mol
LogP6.56
Rot. Bonds13

About (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol

(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol (PubChem CID 57327255) has the molecular formula C37H41NO4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol
PubChem CID57327255
Molecular FormulaC37H41NO4
Molecular Weight563.74 g/mol
Exact Mass563.30
IUPAC Name(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol
SMILESC=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C37H41NO4/c1-2-15-33-35(40-26-30-18-9-4-10-19-30)37(42-28-32-22-13-6-14-23-32)36(41-27-31-20-11-5-12-21-31)34(39)25-38(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-37,39H,1,15,24-28H2/t33-,34+,35-,36+,37+/m0/s1
InChIKeyXZNOFKMDNBGTNQ-HKPHLGJNSA-N
XLogP6.56
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
CID 162401793
(3R,4S,5S,6R)-2,7-dibenzyl-1-oxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
CID 486801
(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303
(2R)-1-[(1R)-1-phenylethyl]-2-[(1S,2S)-1,2,3-tris(phenylmethoxy)propyl]aziridine
CID 72707770
(2R,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentan-1-ol
CID 72707772
(3R,4R,5R,6R)-1-benzyl-4,5-bis(phenylmethoxy)azepane-3,6-diol
CID 101691395
(3S,4S,5R,6R,7R)-1-benzyl-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 101881806
[(2R,3S,4R,5R,6R)-1-benzyl-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methyl acetate
CID 140255140
(2R,3R,4S)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-phenylmethoxypentan-1-ol
CID 68562059
(2R,3R,4S)-3-benzyloxy-2-((R)-3-cyclohexyloxy-2-hydroxypropylamino)-4-dibenzylamino-5-(3,5-difluorophenyl)-pentan-1-ol
CID 68562584
(2R,3R,4S)-2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
CID 68562585

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol?
The IUPAC name of (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol (CID 57327255) is (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol.
What is the SMILES notation for (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol?
The canonical SMILES for (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol is C=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CN1Cc1ccccc1.
What is the InChIKey of (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol?
The InChIKey is XZNOFKMDNBGTNQ-HKPHLGJNSA-N. The full InChI is InChI=1S/C37H41NO4/c1-2-15-33-35(40-26-30-18-9-4-10-19-30)37(42-28-32-22-13-6-14-23-32)36(41-27-31-20-11-5-12-21-31)34(39)25-38(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-37,39H,1,15,24-28H2/t33-,34+,35-,36+,37+/m0/s1.
What are the key properties of (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol?
(3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol has a molecular weight of 563.74 g/mol, XLogP of 6.56, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enylazepan-3-ol is sourced from PubChem (CID 57327255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).