(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde

C8H12O5 — CID 91133806

IUPAC(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde
SMILESC=CCO[C@@H]1[C@@H](O)[C@@H](O)O[C@@H]1C=O
InChIInChI=1S/C8H12O5/c1-2-3-12-7-5(4-9)13-8(11)6(7)10/h2,4-8,10-11H,1,3H2/t5-,6-,7+,8+/m1/s1
InChIKeyJPTQOUVQMJDMFP-NGJRWZKOSA-N
MW188.18 g/mol
LogP-1.17
Rot. Bonds4

About (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde

(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde (PubChem CID 91133806) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde
PubChem CID91133806
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde
SMILESC=CCO[C@@H]1[C@@H](O)[C@@H](O)O[C@@H]1C=O
InChIInChI=1S/C8H12O5/c1-2-3-12-7-5(4-9)13-8(11)6(7)10/h2,4-8,10-11H,1,3H2/t5-,6-,7+,8+/m1/s1
InChIKeyJPTQOUVQMJDMFP-NGJRWZKOSA-N
XLogP-1.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S,5S)-3,6-bis(prop-2-enoxy)cyclohexane-1,2,4,5-tetrol
CID 10869017
3,4,5,6-tetrakis(prop-2-enoxy)cyclohexane-1,2-diol
CID 15666729
(1S,2S,3S,4S,5R,6R)-5,6-bis(prop-2-enoxy)cyclohexane-1,2,3,4-tetrol
CID 23248808
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67036661
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 66647373
(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde
CID 88954386
(2R,3S,4S,5R)-2-(hydroxymethyl)-5,6-bis(prop-2-enoxy)oxane-3,4-diol
CID 67610821
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxyoxane-3,4-diol
CID 11806580
(2S,3R,4S,5R)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67633696
N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
CID 45140715
(3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate
CID 171124176
(2R,3R,4R,5S)-5-(hydroxymethyl)-2-methoxy-4-prop-2-enoxyoxolan-3-ol
CID 639388

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde (CID 91133806) is (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde is C=CCO[C@@H]1[C@@H](O)[C@@H](O)O[C@@H]1C=O.
What is the InChIKey of (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde?
The InChIKey is JPTQOUVQMJDMFP-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-3-12-7-5(4-9)13-8(11)6(7)10/h2,4-8,10-11H,1,3H2/t5-,6-,7+,8+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde?
(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde has a molecular weight of 188.18 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde is sourced from PubChem (CID 91133806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).