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

C11H10O3 — CID 132602227

IUPAC(1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
SMILESC[C@@]12O[C@@H]1C(=O)c1ccccc1[C@@H]2O
InChIInChI=1S/C11H10O3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14-11/h2-5,9-10,13H,1H3/t9-,10+,11-/m0/s1
InChIKeyKJKKCDVGPQVBLO-AXFHLTTASA-N
MW190.20 g/mol
LogP1.07
Rot. Bonds

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

(1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one (PubChem CID 132602227) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one.

Molecular Properties

Compound Name(1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
PubChem CID132602227
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
SMILESC[C@@]12O[C@@H]1C(=O)c1ccccc1[C@@H]2O
InChIInChI=1S/C11H10O3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14-11/h2-5,9-10,13H,1H3/t9-,10+,11-/m0/s1
InChIKeyKJKKCDVGPQVBLO-AXFHLTTASA-N
XLogP1.07
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one with MolForge

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Related Compounds

7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
CID 5079136
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CID 156789508
(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one
CID 10332913
(2R,3R)-3-hydroxy-2-methyl-2,3-dihydroinden-1-one
CID 10534997
(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one
CID 51357623
2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
CID 70396828
(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione
CID 168852274
3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
CID 134855236
4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione
CID 162817724
(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione
CID 132989066
(1S,3S)-2-methyl-2-phenyl-1,3-dihydroindene-1,3-diol
CID 125481717
2-hydroxyindene-1,3-dione
CID 10219583

Frequently Asked Questions

What is the IUPAC name of (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
The IUPAC name of (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one (CID 132602227) is (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one.
What is the SMILES notation for (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
The canonical SMILES for (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one is C[C@@]12O[C@@H]1C(=O)c1ccccc1[C@@H]2O.
What is the InChIKey of (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
The InChIKey is KJKKCDVGPQVBLO-AXFHLTTASA-N. The full InChI is InChI=1S/C11H10O3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14-11/h2-5,9-10,13H,1H3/t9-,10+,11-/m0/s1.
What are the key properties of (1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
(1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one has a molecular weight of 190.20 g/mol, XLogP of 1.07, 0 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-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one is sourced from PubChem (CID 132602227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).