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

C12H16O3 — CID 102149127

IUPAC(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCC(C)=CC[C@]12C=C(CO)C[C@H]1OC2=O
InChIInChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3/t10-,12+/m1/s1
InChIKeyUGNVBODTSYDQPO-PWSUYJOCSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds3

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

(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 102149127) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
PubChem CID102149127
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCC(C)=CC[C@]12C=C(CO)C[C@H]1OC2=O
InChIInChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3/t10-,12+/m1/s1
InChIKeyUGNVBODTSYDQPO-PWSUYJOCSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ostalactone A
CID 46898597
Vibralactone
CID 16095274
Vibralactone acetate
CID 102473703
Vibralactone E
CID 45102017
Vibralactone F
CID 45102018
3-(Hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 25263057
Vibralactone H
CID 72708615
(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde
CID 137348010
2-(Hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 9837179
ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate
CID 23257829
(5R,6S)-6-hydroxy-8-(hydroxymethyl)-2-oxaspiro[4.5]dec-7-en-1-one
CID 24755776
(5R,6R)-6-hydroxy-8-(hydroxymethyl)-2-oxaspiro[4.5]dec-7-en-1-one
CID 24755778

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (CID 102149127) is (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is CC(C)=CC[C@]12C=C(CO)C[C@H]1OC2=O.
What is the InChIKey of (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is UGNVBODTSYDQPO-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 208.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 102149127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).