(1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol

C8H15NO4 — CID 130885564

IUPAC(1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol
SMILESCOC1(OC)[C@H](N)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C8H15NO4/c1-12-8(13-2)6(9)4-3-5(10)7(8)11/h3-7,10-11H,9H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyNBISFCYBRKKHKP-RRKCRQDMSA-N
MW189.21 g/mol
LogP-1.41
Rot. Bonds2

About (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol

(1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol (PubChem CID 130885564) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol
PubChem CID130885564
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol
SMILESCOC1(OC)[C@H](N)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C8H15NO4/c1-12-8(13-2)6(9)4-3-5(10)7(8)11/h3-7,10-11H,9H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyNBISFCYBRKKHKP-RRKCRQDMSA-N
XLogP-1.41
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol (CID 130885564) is (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol is COC1(OC)[C@H](N)C=C[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol?
The InChIKey is NBISFCYBRKKHKP-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H15NO4/c1-12-8(13-2)6(9)4-3-5(10)7(8)11/h3-7,10-11H,9H2,1-2H3/t5-,6+,7+/m0/s1.
What are the key properties of (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol?
(1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol has a molecular weight of 189.21 g/mol, XLogP of -1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-5-amino-6,6-dimethoxycyclohex-3-ene-1,2-diol is sourced from PubChem (CID 130885564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).