(1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C12H16O5 — CID 166629334

IUPAC(1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)[C@@]2([C@@H](O)C=C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C12H16O5/c1-6(2)4-8(13)12-9(14)5-7(16-3)10(15)11(12)17-12/h4-5,8,10-11,13,15H,1-3H3/t8-,10-,11-,12+/m0/s1
InChIKeySLUGLTRVNZBPDS-PDEGPIFNSA-N
MW240.25 g/mol
LogP-0.08
Rot. Bonds3

About (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 166629334) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID166629334
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(=O)[C@@]2([C@@H](O)C=C(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C12H16O5/c1-6(2)4-8(13)12-9(14)5-7(16-3)10(15)11(12)17-12/h4-5,8,10-11,13,15H,1-3H3/t8-,10-,11-,12+/m0/s1
InChIKeySLUGLTRVNZBPDS-PDEGPIFNSA-N
XLogP-0.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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Related Compounds

Gadusol
CID 195955
(1S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 5275343
Epoxysorbicillinol
CID 10491836
Hydroxy-jesterone
CID 636983
Jesterone
CID 10515747
(1R,5S,6R)-5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 89128798
(1R,5R,6R)-5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 166629715
(1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 166634275
(4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-5-methyl-cyclohex-2-en-1-one
CID 5275345
Spaeropsidone
CID 10820808
Lachnumon B1
CID 10333586
Cyclobotryoxide
CID 71619010

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 166629334) is (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(=O)[C@@]2([C@@H](O)C=C(C)C)O[C@H]2[C@H]1O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SLUGLTRVNZBPDS-PDEGPIFNSA-N. The full InChI is InChI=1S/C12H16O5/c1-6(2)4-8(13)12-9(14)5-7(16-3)10(15)11(12)17-12/h4-5,8,10-11,13,15H,1-3H3/t8-,10-,11-,12+/m0/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 240.25 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-1-[(1S)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 166629334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).