7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione

C16H16O3 — CID 46909958

IUPAC7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H16O3/c1-10(2)8-9-16-14(18)12-7-5-4-6-11(12)13(17)15(16,3)19-16/h4-8H,9H2,1-3H3
InChIKeyXFTIBFIUURHZNP-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.95
Rot. Bonds2

About 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione

7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 46909958) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
PubChem CID46909958
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H16O3/c1-10(2)8-9-16-14(18)12-7-5-4-6-11(12)13(17)15(16,3)19-16/h4-8H,9H2,1-3H3
InChIKeyXFTIBFIUURHZNP-UHFFFAOYSA-N
XLogP2.95
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
CID 90657799
3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromene-2,4-dione
CID 101243052
2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162837100
(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 57383997
12,17,17-trimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 44551530
1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
CID 15927134
(4S)-4-methyl-4-(3-methylbut-2-enyl)-2-phenyl-1,3-oxazol-5-one
CID 100997260
(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422854
5-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 54580027
2,15,18,18-tetramethyl-2-(3-methylbut-2-enyl)-11,17-dioxapentacyclo[11.3.2.01,12.03,12.05,10]octadeca-5,7,9-triene-4,16-dione
CID 123878461
4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione
CID 90713148
2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
CID 70396828

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione (CID 46909958) is 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione is CC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is XFTIBFIUURHZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-10(2)8-9-16-14(18)12-7-5-4-6-11(12)13(17)15(16,3)19-16/h4-8H,9H2,1-3H3.
What are the key properties of 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 256.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 46909958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).