(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione

C18H22O3 — CID 14442755

IUPAC(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C18H22O3/c1-17-7-5-12(19)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-21-16(18)20/h5,7,9,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1
InChIKeyWWVGOVDLTMQAQT-RCMKLKEOSA-N
MW286.37 g/mol
LogP3.06
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione

(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione (PubChem CID 14442755) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
PubChem CID14442755
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C18H22O3/c1-17-7-5-12(19)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-21-16(18)20/h5,7,9,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1
InChIKeyWWVGOVDLTMQAQT-RCMKLKEOSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione (CID 14442755) is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
The InChIKey is WWVGOVDLTMQAQT-RCMKLKEOSA-N. The full InChI is InChI=1S/C18H22O3/c1-17-7-5-12(19)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-21-16(18)20/h5,7,9,13-15H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione?
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione has a molecular weight of 286.37 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione is sourced from PubChem (CID 14442755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).