N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

C15H24N2O8 — CID 10428580

IUPACN-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C15H24N2O8/c1-5(19)16-10-13(22)9(8-4-24-15(10)25-8)17-7-2-6(3-18)11(20)14(23)12(7)21/h2,7-15,17-18,20-23H,3-4H2,1H3,(H,16,19)/t7-,8+,9-,10+,11+,12-,13-,14-,15+/m0/s1
InChIKeyUSTYJTMYFSMHSY-IYJKLEIUSA-N
MW360.36 g/mol
LogP-4.05
Rot. Bonds4

About N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (PubChem CID 10428580) has the molecular formula C15H24N2O8 and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
PubChem CID10428580
Molecular FormulaC15H24N2O8
Molecular Weight360.36 g/mol
Exact Mass360.15
IUPAC NameN-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C15H24N2O8/c1-5(19)16-10-13(22)9(8-4-24-15(10)25-8)17-7-2-6(3-18)11(20)14(23)12(7)21/h2,7-15,17-18,20-23H,3-4H2,1H3,(H,16,19)/t7-,8+,9-,10+,11+,12-,13-,14-,15+/m0/s1
InChIKeyUSTYJTMYFSMHSY-IYJKLEIUSA-N
XLogP-4.05
TPSA160.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 5-4.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide with MolForge

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Related Compounds

N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 14308166
N-[(1S,2S,3S,4R,5R)-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetamide
CID 131123221
N-[(1R,2S,3R,4S,5R)-2-ethoxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 102244861
N-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetamide
CID 57197157
N-[(1S,4R,5S,6S)-3-(fluoromethyl)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide
CID 146398606
(1S,2S,3S,6S)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 102067844
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784
(1S,2S,3R,6S)-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 10689257
(2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one
CID 90941958
(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanamide
CID 50930450
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 6917714

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The IUPAC name of N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (CID 10428580) is N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The canonical SMILES for N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The InChIKey is USTYJTMYFSMHSY-IYJKLEIUSA-N. The full InChI is InChI=1S/C15H24N2O8/c1-5(19)16-10-13(22)9(8-4-24-15(10)25-8)17-7-2-6(3-18)11(20)14(23)12(7)21/h2,7-15,17-18,20-23H,3-4H2,1H3,(H,16,19)/t7-,8+,9-,10+,11+,12-,13-,14-,15+/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide has a molecular weight of 360.36 g/mol, XLogP of -4.05, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is sourced from PubChem (CID 10428580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).