(1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one

C15H16O3 — CID 16737080

IUPAC(1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one
SMILESCC(C)=CC[C@]12O[C@H]1[C@@H](O)c1ccccc1C2=O
InChIInChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyXOJSFUHFZHGNKT-AEGPPILISA-N
MW244.29 g/mol
LogP2.41
Rot. Bonds2

About (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one

(1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one (PubChem CID 16737080) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one.

Molecular Properties

Compound Name(1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one
PubChem CID16737080
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one
SMILESCC(C)=CC[C@]12O[C@H]1[C@@H](O)c1ccccc1C2=O
InChIInChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyXOJSFUHFZHGNKT-AEGPPILISA-N
XLogP2.41
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one?
The IUPAC name of (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one (CID 16737080) is (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one.
What is the SMILES notation for (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one?
The canonical SMILES for (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one is CC(C)=CC[C@]12O[C@H]1[C@@H](O)c1ccccc1C2=O.
What is the InChIKey of (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one?
The InChIKey is XOJSFUHFZHGNKT-AEGPPILISA-N. The full InChI is InChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3/t12-,14-,15+/m0/s1.
What are the key properties of (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one?
(1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one is sourced from PubChem (CID 16737080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).