(1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine

C25H50N4O11 — CID 46223348

About (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine

(1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine (PubChem CID 46223348) has the molecular formula C25H50N4O11 and a molecular weight of 582.69 g/mol. Its IUPAC name is (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine
• PubChem CID: 46223348
• Molecular Formula: C25H50N4O11
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.35
• IUPAC Name: (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine
• SMILES: COC[C@H]1O[C@H](O[C@H]2[C@H](OC)[C@@H](O[C@H]3O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](N)C[C@@H]2N)[C@H](OC)[C@@H](N)[C@@H]1OC
• InChI: InChI=1S/C25H50N4O11/c1-30-10-14-18(31-2)15(29)20(33-4)24(38-14)39-16-11(27)8-12(28)17(21(16)34-5)40-25-23(36-7)22(35-6)19(32-3)13(9-26)37-25/h11-25H,8-10,26-29H2,1-7H3/t11-,12+,13+,14+,15-,16+,17-,18+,19+,20+,21-,22-,23+,24+,25+/m0/s1
• InChIKey: XSOWXVMPYQPZKL-XEWHLUCGSA-N
• XLogP: -2.71
• TPSA: 205.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine?

The IUPAC name of (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine (CID 46223348) is (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine.

What is the SMILES notation for (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine?

The canonical SMILES for (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine is COC[C@H]1O[C@H](O[C@H]2[C@H](OC)[C@@H](O[C@H]3O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](N)C[C@@H]2N)[C@H](OC)[C@@H](N)[C@@H]1OC.

What is the InChIKey of (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine?

The InChIKey is XSOWXVMPYQPZKL-XEWHLUCGSA-N. The full InChI is InChI=1S/C25H50N4O11/c1-30-10-14-18(31-2)15(29)20(33-4)24(38-14)39-16-11(27)8-12(28)17(21(16)34-5)40-25-23(36-7)22(35-6)19(32-3)13(9-26)37-25/h11-25H,8-10,26-29H2,1-7H3/t11-,12+,13+,14+,15-,16+,17-,18+,19+,20+,21-,22-,23+,24+,25+/m0/s1.

What are the key properties of (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine?

(1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine has a molecular weight of 582.69 g/mol, XLogP of -2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5-methoxycyclohexane-1,3-diamine is sourced from PubChem (CID 46223348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).