1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one

C9H16O7 — CID 59046447

IUPAC1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
SMILESCC(=O)COC[C@H]1OC(O)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C9H16O7/c1-4(10)2-15-3-5-6(11)7(12)8(13)9(14)16-5/h5-9,11-14H,2-3H2,1H3/t5-,6+,7?,8+,9?/m1/s1
InChIKeyQGYLHGJABAUHDE-IRIUIJRYSA-N
MW236.22 g/mol
LogP-2.61
Rot. Bonds4

About 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one

1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one (PubChem CID 59046447) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one.

Molecular Properties

Compound Name1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
PubChem CID59046447
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
SMILESCC(=O)COC[C@H]1OC(O)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C9H16O7/c1-4(10)2-15-3-5-6(11)7(12)8(13)9(14)16-5/h5-9,11-14H,2-3H2,1H3/t5-,6+,7?,8+,9?/m1/s1
InChIKeyQGYLHGJABAUHDE-IRIUIJRYSA-N
XLogP-2.61
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 25052644
1-[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 57129266
1-(3,4,5,6-tetrahydroxyoxan-2-yl)propan-2-one
CID 142408059
(2S,3S,4S,5S,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
CID 26176683
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one
CID 68669779
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
CID 87171059
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one?
The IUPAC name of 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one (CID 59046447) is 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one.
What is the SMILES notation for 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one?
The canonical SMILES for 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one is CC(=O)COC[C@H]1OC(O)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one?
The InChIKey is QGYLHGJABAUHDE-IRIUIJRYSA-N. The full InChI is InChI=1S/C9H16O7/c1-4(10)2-15-3-5-6(11)7(12)8(13)9(14)16-5/h5-9,11-14H,2-3H2,1H3/t5-,6+,7?,8+,9?/m1/s1.
What are the key properties of 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one?
1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one has a molecular weight of 236.22 g/mol, XLogP of -2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one is sourced from PubChem (CID 59046447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).