(1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H25NO7 — CID 100978606

IUPAC(1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H25NO7/c18-7-11-12(19)13(20)14(21)16(24-11)23-4-3-17-15(22)10-6-8-1-2-9(10)5-8/h1-2,8-14,16,18-21H,3-7H2,(H,17,22)/t8-,9+,10+,11-,12-,13+,14+,16+/m1/s1
InChIKeyIGUNGNBAYNNYQS-YBKTUXEVSA-N
MW343.38 g/mol
LogP-1.87
Rot. Bonds6

About (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 100978606) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID100978606
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name(1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H25NO7/c18-7-11-12(19)13(20)14(21)16(24-11)23-4-3-17-15(22)10-6-8-1-2-9(10)5-8/h1-2,8-14,16,18-21H,3-7H2,(H,17,22)/t8-,9+,10+,11-,12-,13+,14+,16+/m1/s1
InChIKeyIGUNGNBAYNNYQS-YBKTUXEVSA-N
XLogP-1.87
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-N-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71159621
(1S,2R,4S)-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 101155930
2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 142610328
tert-butyl N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 10860275
3-cyclohexyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanamide
CID 101118592
(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 135337844
2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-propan-2-ylamino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 164830282
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate
CID 101220012
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 100978606) is (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IGUNGNBAYNNYQS-YBKTUXEVSA-N. The full InChI is InChI=1S/C16H25NO7/c18-7-11-12(19)13(20)14(21)16(24-11)23-4-3-17-15(22)10-6-8-1-2-9(10)5-8/h1-2,8-14,16,18-21H,3-7H2,(H,17,22)/t8-,9+,10+,11-,12-,13+,14+,16+/m1/s1.
What are the key properties of (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 343.38 g/mol, XLogP of -1.87, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 100978606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).