(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

C14H21NO9 — CID 70886429

IUPAC(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
SMILESCC1=NC2C(O)[C@H](O[C@H]3C=C(O)[C@H](O)C(CO)O3)C(CO)O[C@@H]2O1
InChIInChI=1S/C14H21NO9/c1-5-15-10-12(20)13(8(4-17)23-14(10)21-5)24-9-2-6(18)11(19)7(3-16)22-9/h2,7-14,16-20H,3-4H2,1H3/t7?,8?,9-,10?,11-,12?,13+,14-/m0/s1
InChIKeyNACLQYHJVXGYII-DWMWNKPJSA-N
MW347.32 g/mol
LogP-2.21
Rot. Bonds4

About (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

(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 (PubChem CID 70886429) has the molecular formula C14H21NO9 and a molecular weight of 347.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70886429
Molecular FormulaC14H21NO9
Molecular Weight347.32 g/mol
Exact Mass347.12
IUPAC Name(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
SMILESCC1=NC2C(O)[C@H](O[C@H]3C=C(O)[C@H](O)C(CO)O3)C(CO)O[C@@H]2O1
InChIInChI=1S/C14H21NO9/c1-5-15-10-12(20)13(8(4-17)23-14(10)21-5)24-9-2-6(18)11(19)7(3-16)22-9/h2,7-14,16-20H,3-4H2,1H3/t7?,8?,9-,10?,11-,12?,13+,14-/m0/s1
InChIKeyNACLQYHJVXGYII-DWMWNKPJSA-N
XLogP-2.21
TPSA150.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
(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
(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
[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate
CID 122419041
(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-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol
CID 171727355
(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
(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,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101146026
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NC2C(O)[C@H](O[C@H]3C=C(O)[C@H](O)C(CO)O3)C(CO)O[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is NACLQYHJVXGYII-DWMWNKPJSA-N. The full InChI is InChI=1S/C14H21NO9/c1-5-15-10-12(20)13(8(4-17)23-14(10)21-5)24-9-2-6(18)11(19)7(3-16)22-9/h2,7-14,16-20H,3-4H2,1H3/t7?,8?,9-,10?,11-,12?,13+,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 347.32 g/mol, XLogP of -2.21, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70886429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).