(1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one

C12H16O4 — CID 46898597

IUPAC(1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESC/C(=C\C[C@@]12C=C(CO)C[C@@H]1OC2=O)CO
InChIInChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3/b8-2+/t10-,12+/m0/s1
InChIKeyVGNVWIDTLMLHBU-MJRMITDOSA-N
MW224.26 g/mol
LogP0.55
Rot. Bonds4

About (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one

(1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 46898597) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one
PubChem CID46898597
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESC/C(=C\C[C@@]12C=C(CO)C[C@@H]1OC2=O)CO
InChIInChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3/b8-2+/t10-,12+/m0/s1
InChIKeyVGNVWIDTLMLHBU-MJRMITDOSA-N
XLogP0.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one (CID 46898597) is (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one is C/C(=C\C[C@@]12C=C(CO)C[C@@H]1OC2=O)CO.
What is the InChIKey of (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is VGNVWIDTLMLHBU-MJRMITDOSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3/b8-2+/t10-,12+/m0/s1.
What are the key properties of (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one?
(1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 224.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(hydroxymethyl)-1-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-oxabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 46898597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).