N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide

C22H41NO5 — CID 10949376

IUPACN-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H]2OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)23-19-20(25)17-16-27-22(28-17)21(19)26/h17,19-22,25-26H,2-16H2,1H3,(H,23,24)/t17-,19+,20-,21-,22+/m1/s1
InChIKeyGIVMJVLKPHAJGN-BLCKVISQSA-N
MW399.57 g/mol
LogP3.43
Rot. Bonds15

About N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide

N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide (PubChem CID 10949376) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide
PubChem CID10949376
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC NameN-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H]2OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)23-19-20(25)17-16-27-22(28-17)21(19)26/h17,19-22,25-26H,2-16H2,1H3,(H,23,24)/t17-,19+,20-,21-,22+/m1/s1
InChIKeyGIVMJVLKPHAJGN-BLCKVISQSA-N
XLogP3.43
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.43
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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Related Compounds

N-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetamide
CID 57197157
N-(4-hydroxycyclohexyl)dodecanamide
CID 61380713
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
N-[(2S,4R,5S)-2-tert-butyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]decanamide
CID 71203777
N-(3-azabicyclo[3.1.0]hexan-6-yl)dodecanamide
CID 65427507
N-[2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octanamide
CID 123488014
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]dodecanamide
CID 22802643
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]decanamide
CID 155614587
N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide
CID 10835957
N-(2-chlorocyclopentyl)dodecanamide
CID 106444076

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide?
The IUPAC name of N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide (CID 10949376) is N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide.
What is the SMILES notation for N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide?
The canonical SMILES for N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H]2OC[C@@H](O2)[C@H]1O.
What is the InChIKey of N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide?
The InChIKey is GIVMJVLKPHAJGN-BLCKVISQSA-N. The full InChI is InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)23-19-20(25)17-16-27-22(28-17)21(19)26/h17,19-22,25-26H,2-16H2,1H3,(H,23,24)/t17-,19+,20-,21-,22+/m1/s1.
What are the key properties of N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide?
N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide has a molecular weight of 399.57 g/mol, XLogP of 3.43, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]hexadecanamide is sourced from PubChem (CID 10949376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).