1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone

C9H16O5 — CID 54132357

IUPAC1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone
SMILESCO[C@H]1C[C@@H](O)[C@@](O)(C(C)=O)[C@H](C)O1
InChIInChI=1S/C9H16O5/c1-5(10)9(12)6(2)14-8(13-3)4-7(9)11/h6-8,11-12H,4H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyNVGCAEPKYVPICC-JQCXWYLXSA-N
MW204.22 g/mol
LogP-0.55
Rot. Bonds2

About 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone

1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone (PubChem CID 54132357) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone
PubChem CID54132357
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone
SMILESCO[C@H]1C[C@@H](O)[C@@](O)(C(C)=O)[C@H](C)O1
InChIInChI=1S/C9H16O5/c1-5(10)9(12)6(2)14-8(13-3)4-7(9)11/h6-8,11-12H,4H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyNVGCAEPKYVPICC-JQCXWYLXSA-N
XLogP-0.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone with MolForge

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Related Compounds

Palatinose
CID 83686
Turanose
CID 5460935
Trehalulose
CID 162104
Leucrose
CID 165577
D-Fructose, 4-O-b-D-galactopyranosyl-
CID 3037557
1,4,5,6-Tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 219660
Maltulose
CID 87177
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 53831690
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 162917686
1-Lactulose
CID 54118801
trimethyl 2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropane-1,2,3-tricarboxylate
CID 16097950
(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-one
CID 101938892

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone (CID 54132357) is 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone is CO[C@H]1C[C@@H](O)[C@@](O)(C(C)=O)[C@H](C)O1.
What is the InChIKey of 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone?
The InChIKey is NVGCAEPKYVPICC-JQCXWYLXSA-N. The full InChI is InChI=1S/C9H16O5/c1-5(10)9(12)6(2)14-8(13-3)4-7(9)11/h6-8,11-12H,4H2,1-3H3/t6-,7+,8+,9+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone?
1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone has a molecular weight of 204.22 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,6R)-3,4-dihydroxy-6-methoxy-2-methyloxan-3-yl]ethanone is sourced from PubChem (CID 54132357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).