(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol

C15H25NO9 — CID 171749727

IUPAC(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol
SMILESCCC1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25NO9/c1-3-6-9(18)11(20)12(21)15(23-6)25-13-7(4-17)24-14-8(10(13)19)16-5(2)22-14/h6-15,17-21H,3-4H2,1-2H3/t6?,7?,8?,9-,10-,11+,12?,13-,14+,15+/m1/s1
InChIKeyQORAIYCPZYLDGE-MONMSQFUSA-N
MW363.36 g/mol
LogP-2.52
Rot. Bonds4

About (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol

(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol (PubChem CID 171749727) has the molecular formula C15H25NO9 and a molecular weight of 363.36 g/mol. Its IUPAC name is (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol
PubChem CID171749727
Molecular FormulaC15H25NO9
Molecular Weight363.36 g/mol
Exact Mass363.15
IUPAC Name(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol
SMILESCCC1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25NO9/c1-3-6-9(18)11(20)12(21)15(23-6)25-13-7(4-17)24-14-8(10(13)19)16-5(2)22-14/h6-15,17-21H,3-4H2,1-2H3/t6?,7?,8?,9-,10-,11+,12?,13-,14+,15+/m1/s1
InChIKeyQORAIYCPZYLDGE-MONMSQFUSA-N
XLogP-2.52
TPSA150.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol with MolForge

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Related Compounds

(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 171749748
(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171749734
(2R,3S,5R)-2-[[(3aR,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118200058
(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol
CID 170056484
(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol
CID 176584613
(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[[2-(3-azidopropoxy)ethylamino]methyl]oxane-3,4,5-triol
CID 171727391
(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol
CID 171727355
N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide
CID 171727359
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11304157
(2R,4R,5R)-2-[(3S,4S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 174153569
(3R,6S)-6-[[(3aR,6S)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,4-diol
CID 70886429
2-[2-ethyl-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70834436

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol?
The IUPAC name of (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol (CID 171749727) is (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol is CCC1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol?
The InChIKey is QORAIYCPZYLDGE-MONMSQFUSA-N. The full InChI is InChI=1S/C15H25NO9/c1-3-6-9(18)11(20)12(21)15(23-6)25-13-7(4-17)24-14-8(10(13)19)16-5(2)22-14/h6-15,17-21H,3-4H2,1-2H3/t6?,7?,8?,9-,10-,11+,12?,13-,14+,15+/m1/s1.
What are the key properties of (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol?
(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol has a molecular weight of 363.36 g/mol, XLogP of -2.52, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 171749727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).