(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol

C18H31NO7 — CID 126497842

IUPAC(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
SMILESCOCCN(CCCOc1ccccc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H31NO7/c1-25-11-9-19(8-5-10-26-14-6-3-2-4-7-14)12-15(21)17(23)18(24)16(22)13-20/h2-4,6-7,15-18,20-24H,5,8-13H2,1H3/t15-,16+,17+,18+/m0/s1
InChIKeyHTWOMPOVOCWPKU-BSDSXHPESA-N
MW373.45 g/mol
LogP-1.16
Rot. Bonds14

About (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol (PubChem CID 126497842) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
PubChem CID126497842
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Name(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
SMILESCOCCN(CCCOc1ccccc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H31NO7/c1-25-11-9-19(8-5-10-26-14-6-3-2-4-7-14)12-15(21)17(23)18(24)16(22)13-20/h2-4,6-7,15-18,20-24H,5,8-13H2,1H3/t15-,16+,17+,18+/m0/s1
InChIKeyHTWOMPOVOCWPKU-BSDSXHPESA-N
XLogP-1.16
TPSA122.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122500972
(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122451727
N-(2-chloroethyl)-N-(2-methoxyethyl)-3-phenoxypropan-1-amine
CID 113468128
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-3-phenoxypropanamide
CID 108795484
3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148732
(2R,3S)-4-[2-methoxyethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol
CID 122500925
(2R)-1-[2-methoxyethyl(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 95285904
2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione
CID 170338773
2-[bis(2-methoxyethyl)amino]-1-(4-methoxyphenyl)ethanol
CID 60980971
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160404
(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol
CID 137448935
3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 87013054

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol (CID 126497842) is (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol is COCCN(CCCOc1ccccc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol?
The InChIKey is HTWOMPOVOCWPKU-BSDSXHPESA-N. The full InChI is InChI=1S/C18H31NO7/c1-25-11-9-19(8-5-10-26-14-6-3-2-4-7-14)12-15(21)17(23)18(24)16(22)13-20/h2-4,6-7,15-18,20-24H,5,8-13H2,1H3/t15-,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol has a molecular weight of 373.45 g/mol, XLogP of -1.16, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 126497842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).