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

C15H14O3 — CID 70691962

IUPAC(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CC[C@]12O[C@H]1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H14O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,14H,8H2,1-2H3/t14-,15+/m0/s1
InChIKeyAJPHRWUGXPZXBM-LSDHHAIUSA-N
MW242.27 g/mol
LogP2.56
Rot. Bonds2

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

(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 70691962) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID70691962
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CC[C@]12O[C@H]1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H14O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,14H,8H2,1-2H3/t14-,15+/m0/s1
InChIKeyAJPHRWUGXPZXBM-LSDHHAIUSA-N
XLogP2.56
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.56
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

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CID 10434409
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CID 91971765
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Frequently Asked Questions

What is the IUPAC name of (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (CID 70691962) is (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is CC(C)=CC[C@]12O[C@H]1C(=O)c1ccccc1C2=O.
What is the InChIKey of (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is AJPHRWUGXPZXBM-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H14O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,14H,8H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 242.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 70691962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).