(2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C19H33NO5 — CID 163769362

IUPAC(2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCCOC1=CC=C(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1
InChIInChI=1S/C19H33NO5/c1-2-3-4-5-10-25-15-8-6-14(7-9-15)11-20-12-17(22)19(24)18(23)16(20)13-21/h6,8,16-19,21-24H,2-5,7,9-13H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyMFBZMNCIKICSLZ-FCGDIQPGSA-N
MW355.48 g/mol
LogP0.95
Rot. Bonds9

About (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 163769362) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID163769362
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Name(2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCCCOC1=CC=C(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1
InChIInChI=1S/C19H33NO5/c1-2-3-4-5-10-25-15-8-6-14(7-9-15)11-20-12-17(22)19(24)18(23)16(20)13-21/h6,8,16-19,21-24H,2-5,7,9-13H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyMFBZMNCIKICSLZ-FCGDIQPGSA-N
XLogP0.95
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol
CID 118719885
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol
CID 118719897
(2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 137483998
(3R,4S,5R,6R)-1-(cyclohexen-1-ylmethyl)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 140331092
(3R,4S,5R,6R)-1-[(2E,4E)-hepta-2,4-dienyl]-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 140357750
(3S,6R)-6-(hydroxymethyl)-1-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]piperidine-3,4-diol
CID 157039749
6-[Cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 173202318
(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 143334577

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 163769362) is (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CCCCCCOC1=CC=C(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1.
What is the InChIKey of (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is MFBZMNCIKICSLZ-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H33NO5/c1-2-3-4-5-10-25-15-8-6-14(7-9-15)11-20-12-17(22)19(24)18(23)16(20)13-21/h6,8,16-19,21-24H,2-5,7,9-13H2,1H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 355.48 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 163769362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).