(3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol

C19H38N2O8 — CID 122627342

IUPAC(3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol
SMILESCOCC1(O)C(N)[C@@H](N[C@H]2C(C)OCC(OC)[C@@H]2OC)C(OC)[C@H](OC)[C@H]1CO
InChIInChI=1S/C19H38N2O8/c1-10-13(16(27-5)12(25-3)8-29-10)21-14-17(28-6)15(26-4)11(7-22)19(23,9-24-2)18(14)20/h10-18,21-23H,7-9,20H2,1-6H3/t10?,11-,12?,13+,14+,15-,16+,17?,18?,19?/m1/s1
InChIKeyUIRNECQWMWXMBX-XTTZBZEMSA-N
MW422.52 g/mol
LogP-1.88
Rot. Bonds9

About (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol

(3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol (PubChem CID 122627342) has the molecular formula C19H38N2O8 and a molecular weight of 422.52 g/mol. Its IUPAC name is (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol
PubChem CID122627342
Molecular FormulaC19H38N2O8
Molecular Weight422.52 g/mol
Exact Mass422.26
IUPAC Name(3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol
SMILESCOCC1(O)C(N)[C@@H](N[C@H]2C(C)OCC(OC)[C@@H]2OC)C(OC)[C@H](OC)[C@H]1CO
InChIInChI=1S/C19H38N2O8/c1-10-13(16(27-5)12(25-3)8-29-10)21-14-17(28-6)15(26-4)11(7-22)19(23,9-24-2)18(14)20/h10-18,21-23H,7-9,20H2,1-6H3/t10?,11-,12?,13+,14+,15-,16+,17?,18?,19?/m1/s1
InChIKeyUIRNECQWMWXMBX-XTTZBZEMSA-N
XLogP-1.88
TPSA133.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
The IUPAC name of (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol (CID 122627342) is (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
The canonical SMILES for (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol is COCC1(O)C(N)[C@@H](N[C@H]2C(C)OCC(OC)[C@@H]2OC)C(OC)[C@H](OC)[C@H]1CO.
What is the InChIKey of (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
The InChIKey is UIRNECQWMWXMBX-XTTZBZEMSA-N. The full InChI is InChI=1S/C19H38N2O8/c1-10-13(16(27-5)12(25-3)8-29-10)21-14-17(28-6)15(26-4)11(7-22)19(23,9-24-2)18(14)20/h10-18,21-23H,7-9,20H2,1-6H3/t10?,11-,12?,13+,14+,15-,16+,17?,18?,19?/m1/s1.
What are the key properties of (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol?
(3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol has a molecular weight of 422.52 g/mol, XLogP of -1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-2-amino-3-[[(3S,4R)-4,5-dimethoxy-2-methyloxan-3-yl]amino]-6-(hydroxymethyl)-4,5-dimethoxy-1-(methoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 122627342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).