(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol

C11H21NO6 — CID 10825422

IUPAC(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol
SMILESCOCOCC1=C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1OCOC
InChIInChI=1S/C11H21NO6/c1-15-5-17-4-7-3-8(12)9(13)10(14)11(7)18-6-16-2/h3,8-11,13-14H,4-6,12H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyYKPQNXBJQZLNTE-UKKRHICBSA-N
MW263.29 g/mol
LogP-1.41
Rot. Bonds7

About (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol

(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol (PubChem CID 10825422) has the molecular formula C11H21NO6 and a molecular weight of 263.29 g/mol. Its IUPAC name is (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol
PubChem CID10825422
Molecular FormulaC11H21NO6
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Name(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol
SMILESCOCOCC1=C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1OCOC
InChIInChI=1S/C11H21NO6/c1-15-5-17-4-7-3-8(12)9(13)10(14)11(7)18-6-16-2/h3,8-11,13-14H,4-6,12H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyYKPQNXBJQZLNTE-UKKRHICBSA-N
XLogP-1.41
TPSA103.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
CID 101596219
2-[[6-[4-Amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21021592
2-[4-Amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21021593
(2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58373014
(2S,3R,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59101288
(2S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59881583
2-[4-Amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-ethyloxane-3,4,5-triol
CID 60041049
(2S,4S,5S)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68252355
(2R,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91239025
(2R,3S,5R)-2-[(Z,3S,4S,5R)-3-amino-4,5-dihydroxyhept-1-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91533772
Valienamine 1,6-anhydroglucose
CID 131719637
2-[(3aR,6R,6aS)-6-amino-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanol
CID 144529174

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol?
The IUPAC name of (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol (CID 10825422) is (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol is COCOCC1=C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1OCOC.
What is the InChIKey of (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol?
The InChIKey is YKPQNXBJQZLNTE-UKKRHICBSA-N. The full InChI is InChI=1S/C11H21NO6/c1-15-5-17-4-7-3-8(12)9(13)10(14)11(7)18-6-16-2/h3,8-11,13-14H,4-6,12H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol?
(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol has a molecular weight of 263.29 g/mol, XLogP of -1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 10825422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).