(3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one

C10H16O4 — CID 101414288

IUPAC(3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one
SMILESC=C[C@@H](CO)[C@@H]1CCOC(=O)[C@H]1CO
InChIInChI=1S/C10H16O4/c1-2-7(5-11)8-3-4-14-10(13)9(8)6-12/h2,7-9,11-12H,1,3-6H2/t7-,8-,9-/m0/s1
InChIKeyWTYIVXXPXRFHPA-CIUDSAMLSA-N
MW200.23 g/mol
LogP-0.05
Rot. Bonds4

About (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one

(3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one (PubChem CID 101414288) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one
PubChem CID101414288
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one
SMILESC=C[C@@H](CO)[C@@H]1CCOC(=O)[C@H]1CO
InChIInChI=1S/C10H16O4/c1-2-7(5-11)8-3-4-14-10(13)9(8)6-12/h2,7-9,11-12H,1,3-6H2/t7-,8-,9-/m0/s1
InChIKeyWTYIVXXPXRFHPA-CIUDSAMLSA-N
XLogP-0.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one
CID 95224521
(3R)-3-[(3S)-pent-1-en-3-yl]oxolan-2-one
CID 45276221
3-(3-hydroxy-2-iodopropyl)oxolan-2-one
CID 11097593
3-pent-4-enyloxolan-2-one
CID 139448427
3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one
CID 46201937
3-(2-ethylbutyl)oxolan-2-one
CID 14047238
4-prop-2-enyloxan-2-one
CID 10558704
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
2-(2-oxooxolan-3-yl)ethyl acetate
CID 11008384
trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone
CID 10342169
3,4,5,6-tetrahydroxyoxocan-2-one
CID 174644420
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
CID 118468529

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one?
The IUPAC name of (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one (CID 101414288) is (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one?
The canonical SMILES for (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one is C=C[C@@H](CO)[C@@H]1CCOC(=O)[C@H]1CO.
What is the InChIKey of (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one?
The InChIKey is WTYIVXXPXRFHPA-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-7(5-11)8-3-4-14-10(13)9(8)6-12/h2,7-9,11-12H,1,3-6H2/t7-,8-,9-/m0/s1.
What are the key properties of (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one?
(3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one has a molecular weight of 200.23 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2R)-1-hydroxybut-3-en-2-yl]-3-(hydroxymethyl)oxan-2-one is sourced from PubChem (CID 101414288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).