2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde

C13H24O7 — CID 57047077

IUPAC2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde
SMILESCO[C@H](OCCC(O)CO)[C@H]1[C@@H](CC=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C13H24O7/c1-19-13(20-5-3-8(16)7-15)12-9(2-4-14)10(17)6-11(12)18/h4,8-13,15-18H,2-3,5-7H2,1H3/t8?,9-,10-,11+,12-,13+/m0/s1
InChIKeyKMBYFSQAIBBHSI-NQRNMBKZSA-N
MW292.33 g/mol
LogP-1.33
Rot. Bonds9

About 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde

2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde (PubChem CID 57047077) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde
PubChem CID57047077
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde
SMILESCO[C@H](OCCC(O)CO)[C@H]1[C@@H](CC=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C13H24O7/c1-19-13(20-5-3-8(16)7-15)12-9(2-4-14)10(17)6-11(12)18/h4,8-13,15-18H,2-3,5-7H2,1H3/t8?,9-,10-,11+,12-,13+/m0/s1
InChIKeyKMBYFSQAIBBHSI-NQRNMBKZSA-N
XLogP-1.33
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde (CID 57047077) is 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde is CO[C@H](OCCC(O)CO)[C@H]1[C@@H](CC=O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde?
The InChIKey is KMBYFSQAIBBHSI-NQRNMBKZSA-N. The full InChI is InChI=1S/C13H24O7/c1-19-13(20-5-3-8(16)7-15)12-9(2-4-14)10(17)6-11(12)18/h4,8-13,15-18H,2-3,5-7H2,1H3/t8?,9-,10-,11+,12-,13+/m0/s1.
What are the key properties of 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde?
2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde has a molecular weight of 292.33 g/mol, XLogP of -1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5S)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-3,5-dihydroxycyclopentyl]acetaldehyde is sourced from PubChem (CID 57047077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).