[(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate

C22H34O4 — CID 14379773

IUPAC[(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)OC[C@H]3[C@@]21C
InChIInChI=1S/C22H34O4/c1-13(23)26-18-11-17-20(2,3)9-6-10-21(17,4)16-8-7-14-15(22(16,18)5)12-25-19(14)24/h14-18H,6-12H2,1-5H3/t14-,15-,16-,17+,18-,21-,22+/m1/s1
InChIKeySPWYWLLHMLQUGG-RMGCFARWSA-N
MW362.51 g/mol
LogP4.36
Rot. Bonds1

About [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate

[(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 14379773) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID14379773
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)OC[C@H]3[C@@]21C
InChIInChI=1S/C22H34O4/c1-13(23)26-18-11-17-20(2,3)9-6-10-21(17,4)16-8-7-14-15(22(16,18)5)12-25-19(14)24/h14-18H,6-12H2,1-5H3/t14-,15-,16-,17+,18-,21-,22+/m1/s1
InChIKeySPWYWLLHMLQUGG-RMGCFARWSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate (CID 14379773) is [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)OC[C@H]3[C@@]21C.
What is the InChIKey of [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is SPWYWLLHMLQUGG-RMGCFARWSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(23)26-18-11-17-20(2,3)9-6-10-21(17,4)16-8-7-14-15(22(16,18)5)12-25-19(14)24/h14-18H,6-12H2,1-5H3/t14-,15-,16-,17+,18-,21-,22+/m1/s1.
What are the key properties of [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate?
[(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,3bR,4R,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 14379773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).