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

C18H31NO5 — CID 137483998

IUPAC(2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCOC1C=CC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)=CC1C
InChIInChI=1S/C18H31NO5/c1-3-4-7-24-16-6-5-13(8-12(16)2)9-19-10-15(21)18(23)17(22)14(19)11-20/h5-6,8,12,14-18,20-23H,3-4,7,9-11H2,1-2H3/t12?,14-,15+,16?,17-,18-/m1/s1
InChIKeyOKAJYVONKRUVMO-KEOHJIHASA-N
MW341.45 g/mol
LogP0.06
Rot. Bonds7

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

(2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 137483998) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID137483998
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCOC1C=CC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)=CC1C
InChIInChI=1S/C18H31NO5/c1-3-4-7-24-16-6-5-13(8-12(16)2)9-19-10-15(21)18(23)17(22)14(19)11-20/h5-6,8,12,14-18,20-23H,3-4,7,9-11H2,1-2H3/t12?,14-,15+,16?,17-,18-/m1/s1
InChIKeyOKAJYVONKRUVMO-KEOHJIHASA-N
XLogP0.06
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 137483998) is (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CCCCOC1C=CC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)=CC1C.
What is the InChIKey of (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is OKAJYVONKRUVMO-KEOHJIHASA-N. The full InChI is InChI=1S/C18H31NO5/c1-3-4-7-24-16-6-5-13(8-12(16)2)9-19-10-15(21)18(23)17(22)14(19)11-20/h5-6,8,12,14-18,20-23H,3-4,7,9-11H2,1-2H3/t12?,14-,15+,16?,17-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 341.45 g/mol, XLogP of 0.06, 7 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-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 137483998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).