(1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione

C12H12O3 — CID 127036939

IUPAC(1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione
SMILESC[C@H]1C(=O)C=CC2=CC(=O)[C@@H]3O[C@@H]3[C@@]21C
InChIInChI=1S/C12H12O3/c1-6-8(13)4-3-7-5-9(14)10-11(15-10)12(6,7)2/h3-6,10-11H,1-2H3/t6-,10-,11-,12+/m0/s1
InChIKeyGQPDPQGHFJRPGT-DDQZHCRQSA-N
MW204.22 g/mol
LogP1.04
Rot. Bonds

About (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione

(1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione (PubChem CID 127036939) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione.

Molecular Properties

Compound Name(1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione
PubChem CID127036939
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione
SMILESC[C@H]1C(=O)C=CC2=CC(=O)[C@@H]3O[C@@H]3[C@@]21C
InChIInChI=1S/C12H12O3/c1-6-8(13)4-3-7-5-9(14)10-11(15-10)12(6,7)2/h3-6,10-11H,1-2H3/t6-,10-,11-,12+/m0/s1
InChIKeyGQPDPQGHFJRPGT-DDQZHCRQSA-N
XLogP1.04
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione?
The IUPAC name of (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione (CID 127036939) is (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione.
What is the SMILES notation for (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione?
The canonical SMILES for (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione is C[C@H]1C(=O)C=CC2=CC(=O)[C@@H]3O[C@@H]3[C@@]21C.
What is the InChIKey of (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione?
The InChIKey is GQPDPQGHFJRPGT-DDQZHCRQSA-N. The full InChI is InChI=1S/C12H12O3/c1-6-8(13)4-3-7-5-9(14)10-11(15-10)12(6,7)2/h3-6,10-11H,1-2H3/t6-,10-,11-,12+/m0/s1.
What are the key properties of (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione?
(1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione has a molecular weight of 204.22 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7R,7aR,7bR)-7,7a-dimethyl-7,7b-dihydro-1aH-naphtho[1,2-b]oxirene-2,6-dione is sourced from PubChem (CID 127036939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).