(2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal

C8H12O5 — CID 87334370

IUPAC(2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal
SMILESCC#COC[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C8H12O5/c1-2-3-13-5-7(11)8(12)6(10)4-9/h4,6-8,10-12H,5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyJLJTVJWQTVFNHL-PRJMDXOYSA-N
MW188.18 g/mol
LogP-1.73
Rot. Bonds5

About (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal

(2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal (PubChem CID 87334370) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal.

Molecular Properties

Compound Name(2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal
PubChem CID87334370
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal
SMILESCC#COC[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C8H12O5/c1-2-3-13-5-7(11)8(12)6(10)4-9/h4,6-8,10-12H,5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyJLJTVJWQTVFNHL-PRJMDXOYSA-N
XLogP-1.73
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal?
The IUPAC name of (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal (CID 87334370) is (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal.
What is the SMILES notation for (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal?
The canonical SMILES for (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal is CC#COC[C@@H](O)[C@@H](O)[C@H](O)C=O.
What is the InChIKey of (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal?
The InChIKey is JLJTVJWQTVFNHL-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-3-13-5-7(11)8(12)6(10)4-9/h4,6-8,10-12H,5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal?
(2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal has a molecular weight of 188.18 g/mol, XLogP of -1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,3,4-trihydroxy-5-prop-1-ynoxypentanal is sourced from PubChem (CID 87334370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).