[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate

C27H32O5 — CID 163104827

IUPAC[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
SMILESC[C@H]1C2=CC(=O)OC2=C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C
InChIInChI=1S/C27H32O5/c1-16-18-13-22(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)11-8-12-26(27,4)20(18)15-21-19(16)14-23(28)31-21/h5-7,9-10,14-16,18,20,22,30H,8,11-13H2,1-4H3/t16-,18+,20-,22-,26-,27-/m1/s1
InChIKeyLADWTXZKKXBSLF-IFTJFCESSA-N
MW436.55 g/mol
LogP4.81
Rot. Bonds2

About [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate

[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate (PubChem CID 163104827) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate.

Molecular Properties

Compound Name[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
PubChem CID163104827
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
SMILESC[C@H]1C2=CC(=O)OC2=C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C
InChIInChI=1S/C27H32O5/c1-16-18-13-22(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)11-8-12-26(27,4)20(18)15-21-19(16)14-23(28)31-21/h5-7,9-10,14-16,18,20,22,30H,8,11-13H2,1-4H3/t16-,18+,20-,22-,26-,27-/m1/s1
InChIKeyLADWTXZKKXBSLF-IFTJFCESSA-N
XLogP4.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate with MolForge

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Related Compounds

(4aS,5R,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 164622416
[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
CID 132541427
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
CID 162823342
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
CID 163026211
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2R,6S,7S,10S,12R)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.1.02,6.08,12]tridec-8-en-10-yl] benzoate
CID 100947875

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The IUPAC name of [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate (CID 163104827) is [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate.
What is the SMILES notation for [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The canonical SMILES for [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate is C[C@H]1C2=CC(=O)OC2=C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C.
What is the InChIKey of [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The InChIKey is LADWTXZKKXBSLF-IFTJFCESSA-N. The full InChI is InChI=1S/C27H32O5/c1-16-18-13-22(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)11-8-12-26(27,4)20(18)15-21-19(16)14-23(28)31-21/h5-7,9-10,14-16,18,20,22,30H,8,11-13H2,1-4H3/t16-,18+,20-,22-,26-,27-/m1/s1.
What are the key properties of [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate has a molecular weight of 436.55 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate is sourced from PubChem (CID 163104827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).