6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one

C10H12O3 — CID 24761747

IUPAC6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one
SMILESCC12OC1C1(O)CCCC1=CC2=O
InChIInChI=1S/C10H12O3/c1-9-7(11)5-6-3-2-4-10(6,12)8(9)13-9/h5,8,12H,2-4H2,1H3
InChIKeyVLNBLDKJEZWHGP-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.57
Rot. Bonds

About 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one

6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one (PubChem CID 24761747) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one.

Molecular Properties

Compound Name6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one
PubChem CID24761747
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one
SMILESCC12OC1C1(O)CCCC1=CC2=O
InChIInChI=1S/C10H12O3/c1-9-7(11)5-6-3-2-4-10(6,12)8(9)13-9/h5,8,12H,2-4H2,1H3
InChIKeyVLNBLDKJEZWHGP-UHFFFAOYSA-N
XLogP0.57
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Deacetoxyyanuthone
CID 10360155
(1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 44566894
Penicyclone D
CID 127038026
7-deacetoxyyanuthone A
CID 45359146
5-Hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 75110800
(5S)-5-hydroxy-4-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 132512684
Premacrophorindiol
CID 146682221
Premacrophorintriol-I
CID 146682222
(1R,5R,6R)-5-hydroxy-4-methyl-1-[(6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 163034991
(1S,5S,6R)-1-[(E)-hex-4-enoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11817970
1,3-Di-t-butyl-5-hydroxy-5-methyl-7-oxabicyclo-[4.1.0]hept-3-en-2-one
CID 12423822
(1R,5S,6R)-4-tert-butyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 177854089

Frequently Asked Questions

What is the IUPAC name of 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one?
The IUPAC name of 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one (CID 24761747) is 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one.
What is the SMILES notation for 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one?
The canonical SMILES for 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one is CC12OC1C1(O)CCCC1=CC2=O.
What is the InChIKey of 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one?
The InChIKey is VLNBLDKJEZWHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-9-7(11)5-6-3-2-4-10(6,12)8(9)13-9/h5,8,12H,2-4H2,1H3.
What are the key properties of 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one?
6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one has a molecular weight of 180.20 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-hydroxy-1a-methyl-4,5,6,6b-tetrahydroindeno[4,5-b]oxiren-2-one is sourced from PubChem (CID 24761747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).