(2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

C15H28O9 — CID 162699528

IUPAC(2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
SMILESCO[C@@H]1C(CO)O[C@@H](O[C@H]2CC(O)[C@H](OC)CC2CO)C(O)[C@H]1O
InChIInChI=1S/C15H28O9/c1-21-10-3-7(5-16)9(4-8(10)18)23-15-13(20)12(19)14(22-2)11(6-17)24-15/h7-20H,3-6H2,1-2H3/t7?,8?,9-,10+,11?,12+,13?,14+,15+/m0/s1
InChIKeyCLSROMFJPPAQJR-OUGHLUAGSA-N
MW352.38 g/mol
LogP-2.40
Rot. Bonds6

About (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

(2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (PubChem CID 162699528) has the molecular formula C15H28O9 and a molecular weight of 352.38 g/mol. Its IUPAC name is (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
PubChem CID162699528
Molecular FormulaC15H28O9
Molecular Weight352.38 g/mol
Exact Mass352.17
IUPAC Name(2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
SMILESCO[C@@H]1C(CO)O[C@@H](O[C@H]2CC(O)[C@H](OC)CC2CO)C(O)[C@H]1O
InChIInChI=1S/C15H28O9/c1-21-10-3-7(5-16)9(4-8(10)18)23-15-13(20)12(19)14(22-2)11(6-17)24-15/h7-20H,3-6H2,1-2H3/t7?,8?,9-,10+,11?,12+,13?,14+,15+/m0/s1
InChIKeyCLSROMFJPPAQJR-OUGHLUAGSA-N
XLogP-2.40
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 5-2.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol with MolForge

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Related Compounds

5-[2,3-dihydroxy-5-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 59602798
(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91851689
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156616825
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143
(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 56632603
6-(hydroxymethyl)-5-methoxy-2-phosphanyloxyoxane-3,4-diol
CID 159542010
(2S,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 129120159
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 101177678
(2R,3S,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolane-2,3-diol
CID 130976876
(2S,3S,5S)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 90346392

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The IUPAC name of (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CID 162699528) is (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is CO[C@@H]1C(CO)O[C@@H](O[C@H]2CC(O)[C@H](OC)CC2CO)C(O)[C@H]1O.
What is the InChIKey of (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The InChIKey is CLSROMFJPPAQJR-OUGHLUAGSA-N. The full InChI is InChI=1S/C15H28O9/c1-21-10-3-7(5-16)9(4-8(10)18)23-15-13(20)12(19)14(22-2)11(6-17)24-15/h7-20H,3-6H2,1-2H3/t7?,8?,9-,10+,11?,12+,13?,14+,15+/m0/s1.
What are the key properties of (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
(2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol has a molecular weight of 352.38 g/mol, XLogP of -2.40, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 162699528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).