6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate

C21H29NO6 — CID 164612887

IUPAC6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C21H29NO6/c1-2-15-7-9-16(10-8-15)21(27)28-12-6-4-3-5-11-22-13-18(24)20(26)19(25)17(22)14-23/h1,7-10,17-20,23-26H,3-6,11-14H2/t17-,18+,19-,20-/m1/s1
InChIKeyXSSWUOUBMPPNKS-IYWMVGAKSA-N
MW391.46 g/mol
LogP0.14
Rot. Bonds9

About 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate

6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate (PubChem CID 164612887) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate.

Molecular Properties

Compound Name6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate
PubChem CID164612887
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C21H29NO6/c1-2-15-7-9-16(10-8-15)21(27)28-12-6-4-3-5-11-22-13-18(24)20(26)19(25)17(22)14-23/h1,7-10,17-20,23-26H,3-6,11-14H2/t17-,18+,19-,20-/m1/s1
InChIKeyXSSWUOUBMPPNKS-IYWMVGAKSA-N
XLogP0.14
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate?
The IUPAC name of 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate (CID 164612887) is 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate.
What is the SMILES notation for 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate?
The canonical SMILES for 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1.
What is the InChIKey of 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate?
The InChIKey is XSSWUOUBMPPNKS-IYWMVGAKSA-N. The full InChI is InChI=1S/C21H29NO6/c1-2-15-7-9-16(10-8-15)21(27)28-12-6-4-3-5-11-22-13-18(24)20(26)19(25)17(22)14-23/h1,7-10,17-20,23-26H,3-6,11-14H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate?
6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate has a molecular weight of 391.46 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl 4-ethynylbenzoate is sourced from PubChem (CID 164612887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).