(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol

C22H39NO4 — CID 53494928

IUPAC(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO4/c1-15-20(25)21(26)19(24)13-23(15)5-3-2-4-6-27-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h15-21,24-26H,2-14H2,1H3/t15-,16?,17?,18?,19+,20-,21-,22?/m1/s1
InChIKeyKXTURQBKONIXJN-LNOKHKNASA-N
MW381.56 g/mol
LogP2.18
Rot. Bonds8

About (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 53494928) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol
PubChem CID53494928
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H39NO4/c1-15-20(25)21(26)19(24)13-23(15)5-3-2-4-6-27-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h15-21,24-26H,2-14H2,1H3/t15-,16?,17?,18?,19+,20-,21-,22?/m1/s1
InChIKeyKXTURQBKONIXJN-LNOKHKNASA-N
XLogP2.18
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol (CID 53494928) is (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is KXTURQBKONIXJN-LNOKHKNASA-N. The full InChI is InChI=1S/C22H39NO4/c1-15-20(25)21(26)19(24)13-23(15)5-3-2-4-6-27-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h15-21,24-26H,2-14H2,1H3/t15-,16?,17?,18?,19+,20-,21-,22?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 381.56 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 53494928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).