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

C10H18O7 — CID 102214632

IUPAC1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-4(12)2-6-7(14)8(15)9(16)10(17-6)5(13)3-11/h5-11,13-16H,2-3H2,1H3/t5-,6-,7-,8-,9+,10-/m1/s1
InChIKeySLMBKHJJMUAXPP-MMDZMLKVSA-N
MW250.25 g/mol
LogP-2.83
Rot. Bonds4

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

1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 102214632) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID102214632
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-4(12)2-6-7(14)8(15)9(16)10(17-6)5(13)3-11/h5-11,13-16H,2-3H2,1H3/t5-,6-,7-,8-,9+,10-/m1/s1
InChIKeySLMBKHJJMUAXPP-MMDZMLKVSA-N
XLogP-2.83
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(2-oxopropyl)oxolan-3-yl]acetamide
CID 122573707
2-amino-2-[5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 146516962
1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 25052644
(2R,3R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-methyloxolane-3,4-diol
CID 161397245
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-methyloxolane-3,4-diol
CID 118332800
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,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;bis((2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol);(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;bis((2S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol);(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 162125370
(2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 18664777
(2R,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 132935719
(4R,5S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 172641949
(2R,3S,4S,5S,6R)-6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
CID 69188119

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 102214632) is 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one is CC(=O)C[C@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is SLMBKHJJMUAXPP-MMDZMLKVSA-N. The full InChI is InChI=1S/C10H18O7/c1-4(12)2-6-7(14)8(15)9(16)10(17-6)5(13)3-11/h5-11,13-16H,2-3H2,1H3/t5-,6-,7-,8-,9+,10-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 250.25 g/mol, XLogP of -2.83, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 102214632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).