(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one

C8H14O5 — CID 54142770

IUPAC(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
SMILESC=CCOCC(=O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C8H14O5/c1-2-3-13-5-7(11)8(12)6(10)4-9/h2,6,8-10,12H,1,3-5H2/t6-,8-/m0/s1
InChIKeyOCFWKPJOYRRYCS-XPUUQOCRSA-N
MW190.19 g/mol
LogP-1.53
Rot. Bonds7

About (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one

(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one (PubChem CID 54142770) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
PubChem CID54142770
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
SMILESC=CCOCC(=O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C8H14O5/c1-2-3-13-5-7(11)8(12)6(10)4-9/h2,6,8-10,12H,1,3-5H2/t6-,8-/m0/s1
InChIKeyOCFWKPJOYRRYCS-XPUUQOCRSA-N
XLogP-1.53
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
CID 13054444
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
CID 87644162
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid
CID 91414125
2-prop-2-enoxyacetate
CID 19028340
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
CID 91456041
3-prop-2-enoxyprop-1-ene;3,4,5-trihydroxypentanal
CID 175306562
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
2,3-dihydroxypropyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 155660539
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one?
The IUPAC name of (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one (CID 54142770) is (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one.
What is the SMILES notation for (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one?
The canonical SMILES for (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one is C=CCOCC(=O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one?
The InChIKey is OCFWKPJOYRRYCS-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14O5/c1-2-3-13-5-7(11)8(12)6(10)4-9/h2,6,8-10,12H,1,3-5H2/t6-,8-/m0/s1.
What are the key properties of (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one?
(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one has a molecular weight of 190.19 g/mol, XLogP of -1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one is sourced from PubChem (CID 54142770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).