3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal

C19H34O8 — CID 56980484

IUPAC3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal
SMILESCO[C@H](OCCC(O)CO)[C@H]1[C@H](CCC=O)[C@H](O)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C19H34O8/c1-24-19(26-10-4-13(22)12-21)18-15(3-2-7-20)16(23)11-17(18)27-14-5-8-25-9-6-14/h7,13-19,21-23H,2-6,8-12H2,1H3/t13?,15-,16-,17+,18+,19-/m1/s1
InChIKeyPVFPZFZWLDTLGH-RUNXHEPMSA-N
MW390.47 g/mol
LogP0.26
Rot. Bonds12

About 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal

3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal (PubChem CID 56980484) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal
PubChem CID56980484
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal
SMILESCO[C@H](OCCC(O)CO)[C@H]1[C@H](CCC=O)[C@H](O)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C19H34O8/c1-24-19(26-10-4-13(22)12-21)18-15(3-2-7-20)16(23)11-17(18)27-14-5-8-25-9-6-14/h7,13-19,21-23H,2-6,8-12H2,1H3/t13?,15-,16-,17+,18+,19-/m1/s1
InChIKeyPVFPZFZWLDTLGH-RUNXHEPMSA-N
XLogP0.26
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal?
The IUPAC name of 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal (CID 56980484) is 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal.
What is the SMILES notation for 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal?
The canonical SMILES for 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal is CO[C@H](OCCC(O)CO)[C@H]1[C@H](CCC=O)[C@H](O)C[C@@H]1OC1CCOCC1.
What is the InChIKey of 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal?
The InChIKey is PVFPZFZWLDTLGH-RUNXHEPMSA-N. The full InChI is InChI=1S/C19H34O8/c1-24-19(26-10-4-13(22)12-21)18-15(3-2-7-20)16(23)11-17(18)27-14-5-8-25-9-6-14/h7,13-19,21-23H,2-6,8-12H2,1H3/t13?,15-,16-,17+,18+,19-/m1/s1.
What are the key properties of 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal?
3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal has a molecular weight of 390.47 g/mol, XLogP of 0.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S,5R)-2-[(R)-3,4-dihydroxybutoxy(methoxy)methyl]-5-hydroxy-3-(oxan-4-yloxy)cyclopentyl]propanal is sourced from PubChem (CID 56980484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).