1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one

C11H20O7 — CID 141161997

IUPAC1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one
SMILES[2H]C(=O)C(CCC)C1(O)O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-2-3-6(4-12)11(17)10(16)8(15)9(18-11)7(14)5-13/h4,6-10,13-17H,2-3,5H2,1H3/t6?,7-,8+,9+,10-,11?/m1/s1/i4D
InChIKeyDOOANPLTNHWCJI-KNUJRJETSA-N
MW265.28 g/mol
LogP-2.24
Rot. Bonds6

About 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one

1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one (PubChem CID 141161997) has the molecular formula C11H20O7 and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one
PubChem CID141161997
Molecular FormulaC11H20O7
Molecular Weight265.28 g/mol
Exact Mass265.13
IUPAC Name1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one
SMILES[2H]C(=O)C(CCC)C1(O)O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-2-3-6(4-12)11(17)10(16)8(15)9(18-11)7(14)5-13/h4,6-10,13-17H,2-3,5H2,1H3/t6?,7-,8+,9+,10-,11?/m1/s1/i4D
InChIKeyDOOANPLTNHWCJI-KNUJRJETSA-N
XLogP-2.24
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
CID 23427905
(2R*,4S*)-2-((1'S*)-hydroxy-4'-methylpentyl)-4-(hydroxymethyl)butanolide
CID 38350557
Xylariolide A
CID 46832765
Xylariolide B
CID 46832766
Xylariolide C
CID 46832767
Lucentide B
CID 139583234
Lucentide A
CID 139586290
(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
CID 163139753
Cinbotolide D
CID 169492344
(4S,5S)-4-hydroxy-5-[(2R,3S)-3-methoxy-4-methylpentan-2-yl]oxolan-2-one
CID 16758533
5-(Hydroxymethyl)-3-(1-hydroxy-5-methylhexyl)oxolan-2-one
CID 57509302
6-beta-Fructofuranosylglucose
CID 88467505

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one?
The IUPAC name of 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one (CID 141161997) is 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one.
What is the SMILES notation for 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one?
The canonical SMILES for 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one is [2H]C(=O)C(CCC)C1(O)O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O.
What is the InChIKey of 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one?
The InChIKey is DOOANPLTNHWCJI-KNUJRJETSA-N. The full InChI is InChI=1S/C11H20O7/c1-2-3-6(4-12)11(17)10(16)8(15)9(18-11)7(14)5-13/h4,6-10,13-17H,2-3,5H2,1H3/t6?,7-,8+,9+,10-,11?/m1/s1/i4D.
What are the key properties of 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one?
1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one has a molecular weight of 265.28 g/mol, XLogP of -2.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]pentan-1-one is sourced from PubChem (CID 141161997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).