(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one

C44H47NO5 — CID 11250911

IUPAC(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one
SMILESC=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C44H47NO5/c1-2-18-40(45-29-35-19-8-3-9-20-35)42(48-31-37-23-12-5-13-24-37)44(50-33-39-27-16-7-17-28-39)43(49-32-38-25-14-6-15-26-38)41(46)34-47-30-36-21-10-4-11-22-36/h2-17,19-28,40,42-45H,1,18,29-34H2/t40-,42+,43-,44-/m1/s1
InChIKeyRPDJJPYGNFJJML-XWRSFLHJSA-N
MW669.86 g/mol
LogP8.26
Rot. Bonds22

About (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one

(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one (PubChem CID 11250911) has the molecular formula C44H47NO5 and a molecular weight of 669.86 g/mol. Its IUPAC name is (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one
PubChem CID11250911
Molecular FormulaC44H47NO5
Molecular Weight669.86 g/mol
Exact Mass669.35
IUPAC Name(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one
SMILESC=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C44H47NO5/c1-2-18-40(45-29-35-19-8-3-9-20-35)42(48-31-37-23-12-5-13-24-37)44(50-33-39-27-16-7-17-28-39)43(49-32-38-25-14-6-15-26-38)41(46)34-47-30-36-21-10-4-11-22-36/h2-17,19-28,40,42-45H,1,18,29-34H2/t40-,42+,43-,44-/m1/s1
InChIKeyRPDJJPYGNFJJML-XWRSFLHJSA-N
XLogP8.26
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10531373
(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine
CID 101218139
(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
CID 102478567
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate
CID 11354188
benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
CID 11234457
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
(2S)-N-benzyl-1-phenylmethoxybut-3-en-2-amine
CID 23583582

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one?
The IUPAC name of (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one (CID 11250911) is (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one.
What is the SMILES notation for (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one?
The canonical SMILES for (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one is C=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1.
What is the InChIKey of (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one?
The InChIKey is RPDJJPYGNFJJML-XWRSFLHJSA-N. The full InChI is InChI=1S/C44H47NO5/c1-2-18-40(45-29-35-19-8-3-9-20-35)42(48-31-37-23-12-5-13-24-37)44(50-33-39-27-16-7-17-28-39)43(49-32-38-25-14-6-15-26-38)41(46)34-47-30-36-21-10-4-11-22-36/h2-17,19-28,40,42-45H,1,18,29-34H2/t40-,42+,43-,44-/m1/s1.
What are the key properties of (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one?
(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one has a molecular weight of 669.86 g/mol, XLogP of 8.26, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one is sourced from PubChem (CID 11250911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).