(1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one

C19H26O3 — CID 22789145

IUPAC(1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one
SMILESCC(=O)[C@H]1CO[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C19H26O3/c1-11(20)17-10-22-18-16-5-3-12-9-13(21)4-6-14(12)15(16)7-8-19(17,18)2/h9,14-18H,3-8,10H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyOVCDSHCWNATUHU-QZIZDEJHSA-N
MW302.41 g/mol
LogP3.32
Rot. Bonds1

About (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one

(1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one (PubChem CID 22789145) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one.

Molecular Properties

Compound Name(1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one
PubChem CID22789145
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one
SMILESCC(=O)[C@H]1CO[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C19H26O3/c1-11(20)17-10-22-18-16-5-3-12-9-13(21)4-6-14(12)15(16)7-8-19(17,18)2/h9,14-18H,3-8,10H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyOVCDSHCWNATUHU-QZIZDEJHSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one?
The IUPAC name of (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one (CID 22789145) is (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one.
What is the SMILES notation for (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one?
The canonical SMILES for (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one is CC(=O)[C@H]1CO[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one?
The InChIKey is OVCDSHCWNATUHU-QZIZDEJHSA-N. The full InChI is InChI=1S/C19H26O3/c1-11(20)17-10-22-18-16-5-3-12-9-13(21)4-6-14(12)15(16)7-8-19(17,18)2/h9,14-18H,3-8,10H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1.
What are the key properties of (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one?
(1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one has a molecular weight of 302.41 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bR,9aR,9bR,11aR)-1-acetyl-11a-methyl-1,2,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-7-one is sourced from PubChem (CID 22789145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).