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

C12H22O6 — CID 175493729

IUPACoxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESC1CCOC1.CC(=O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O5.C4H8O/c1-4(9)2-6-8(12)7(11)5(10)3-13-6;1-2-4-5-3-1/h5-8,10-12H,2-3H2,1H3;1-4H2/t5-,6+,7+,8+;/m1./s1
InChIKeyVTLZUUYZDUPZJC-REIUNREZSA-N
MW262.30 g/mol
LogP-0.76
Rot. Bonds2

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

oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 175493729) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Nameoxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID175493729
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Nameoxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESC1CCOC1.CC(=O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O5.C4H8O/c1-4(9)2-6-8(12)7(11)5(10)3-13-6;1-2-4-5-3-1/h5-8,10-12H,2-3H2,1H3;1-4H2/t5-,6+,7+,8+;/m1./s1
InChIKeyVTLZUUYZDUPZJC-REIUNREZSA-N
XLogP-0.76
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 129131488
1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one
CID 90253566
(2S,3R,4S,5S)-2-ethyloxane-3,4,5-triol
CID 134180059
(2R,4R,5S)-2-ethyloxane-3,4,5-triol
CID 121360500
(2R,3S,4R,5R)-2-(methoxymethyl)oxane-3,4,5-triol
CID 54109760
3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 159238501
oxolane;propan-2-one
CID 22559816
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
N-(2-amino-2-oxoethyl)-2-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 139475828

Frequently Asked Questions

What is the IUPAC name of oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 175493729) is oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one is C1CCOC1.CC(=O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is VTLZUUYZDUPZJC-REIUNREZSA-N. The full InChI is InChI=1S/C8H14O5.C4H8O/c1-4(9)2-6-8(12)7(11)5(10)3-13-6;1-2-4-5-3-1/h5-8,10-12H,2-3H2,1H3;1-4H2/t5-,6+,7+,8+;/m1./s1.
What are the key properties of oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 262.30 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 175493729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).