N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide

C12H23NO6 — CID 46780463

IUPACN-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
SMILESCOC1C(O)[C@H](NC(=O)CC(C)(C)O)C(C)O[C@H]1O
InChIInChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6?,8-,9?,10?,11-/m1/s1
InChIKeyXXOSQKWOPXPGQY-WICRCMMISA-N
MW277.32 g/mol
LogP-1.25
Rot. Bonds4

About N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide

N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 46780463) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
PubChem CID46780463
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC NameN-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
SMILESCOC1C(O)[C@H](NC(=O)CC(C)(C)O)C(C)O[C@H]1O
InChIInChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6?,8-,9?,10?,11-/m1/s1
InChIKeyXXOSQKWOPXPGQY-WICRCMMISA-N
XLogP-1.25
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide
CID 16751016
3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide
CID 154101083
(3S,4S,5S,6R)-3-methoxy-6-methyloxane-2,4,5-triol
CID 129188331
N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide
CID 171600474
N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide
CID 147869647
(2R)-2-hydroxy-N-[(2R,3S,4S,5S,6S)-4-hydroxy-5,6-dimethoxy-2-methyloxan-3-yl]propanamide
CID 101085988
ethane;(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-ol
CID 142172396
(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol
CID 130928120
benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 53469490
N-[(2S,3R,4S,5R,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide
CID 56927717
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
(2R,3S,4S,5S,6S)-5-methoxy-6-methyloxane-2,3,4-triol
CID 156614259

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide (CID 46780463) is N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide is COC1C(O)[C@H](NC(=O)CC(C)(C)O)C(C)O[C@H]1O.
What is the InChIKey of N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide?
The InChIKey is XXOSQKWOPXPGQY-WICRCMMISA-N. The full InChI is InChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6?,8-,9?,10?,11-/m1/s1.
What are the key properties of N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide?
N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide has a molecular weight of 277.32 g/mol, XLogP of -1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 46780463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).