(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C13H23NO9 — CID 131719637

IUPAC(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESN[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C7H13NO4.C6H10O5/c8-4-1-3(2-9)5(10)7(12)6(4)11;7-3-2-1-10-6(11-2)5(9)4(3)8/h1,4-7,9-12H,2,8H2;2-9H,1H2/t4-,5+,6-,7-;2-,3-,4+,5-,6-/m01/s1
InChIKeyNCUHEYBNCLNEDT-IYTKCUJHSA-N
MW337.33 g/mol
LogP-4.85
Rot. Bonds1

About (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 131719637) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID131719637
Molecular FormulaC13H23NO9
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESN[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C7H13NO4.C6H10O5/c8-4-1-3(2-9)5(10)7(12)6(4)11;7-3-2-1-10-6(11-2)5(9)4(3)8/h1,4-7,9-12H,2,8H2;2-9H,1H2/t4-,5+,6-,7-;2-,3-,4+,5-,6-/m01/s1
InChIKeyNCUHEYBNCLNEDT-IYTKCUJHSA-N
XLogP-4.85
TPSA186.09 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 5-4.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Related Compounds

Methyl 4,6-dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-alpha-D-glucopyranoside
CID 70682078
(1S,2S,3R,6S)-6-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 70684192
Acarviosine
CID 3083346
(1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 53386869
(1S,2S,3R,6S)-6-[[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 53386870
(1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 70692640
(2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol
CID 56668330
(2S,3R,4S,5S,6R)-2-methoxy-6-[[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]methyl]oxane-3,4,5-triol
CID 56672287
(1S,2S,3R,6S)-6-[[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 70690487
(2R,3R,4S,5S,6R)-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxane-2,3,4-triol
CID 17753825
6-Hydroxy-methyl 1'-epiacarviosin
CID 127767
Methyl 1'-epiacarviosin
CID 197426

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 131719637) is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O.
What is the InChIKey of (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is NCUHEYBNCLNEDT-IYTKCUJHSA-N. The full InChI is InChI=1S/C7H13NO4.C6H10O5/c8-4-1-3(2-9)5(10)7(12)6(4)11;7-3-2-1-10-6(11-2)5(9)4(3)8/h1,4-7,9-12H,2,8H2;2-9H,1H2/t4-,5+,6-,7-;2-,3-,4+,5-,6-/m01/s1.
What are the key properties of (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 337.33 g/mol, XLogP of -4.85, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 131719637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).