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

C24H32O7 — CID 10741390

IUPAC[(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@]2(O)CC[C@H]3[C@@H](C)C4=CC(=O)OC4=C[C@@H]3[C@@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O7/c1-12-15-7-8-24(28)22(4,5)11-19(29-13(2)25)21(30-14(3)26)23(24,6)17(15)10-18-16(12)9-20(27)31-18/h9-10,12,15,17,19,21,28H,7-8,11H2,1-6H3/t12-,15+,17+,19+,21+,23+,24-/m1/s1
InChIKeyPFIWRCVWRGIPSM-CKCPJULZSA-N
MW432.51 g/mol
LogP3.06
Rot. Bonds2

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

[(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate (PubChem CID 10741390) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
PubChem CID10741390
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@]2(O)CC[C@H]3[C@@H](C)C4=CC(=O)OC4=C[C@@H]3[C@@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O7/c1-12-15-7-8-24(28)22(4,5)11-19(29-13(2)25)21(30-14(3)26)23(24,6)17(15)10-18-16(12)9-20(27)31-18/h9-10,12,15,17,19,21,28H,7-8,11H2,1-6H3/t12-,15+,17+,19+,21+,23+,24-/m1/s1
InChIKeyPFIWRCVWRGIPSM-CKCPJULZSA-N
XLogP3.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
The IUPAC name of [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate (CID 10741390) is [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate.
What is the SMILES notation for [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
The canonical SMILES for [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate is CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CC[C@H]3[C@@H](C)C4=CC(=O)OC4=C[C@@H]3[C@@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
The InChIKey is PFIWRCVWRGIPSM-CKCPJULZSA-N. The full InChI is InChI=1S/C24H32O7/c1-12-15-7-8-24(28)22(4,5)11-19(29-13(2)25)21(30-14(3)26)23(24,6)17(15)10-18-16(12)9-20(27)31-18/h9-10,12,15,17,19,21,28H,7-8,11H2,1-6H3/t12-,15+,17+,19+,21+,23+,24-/m1/s1.
What are the key properties of [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate?
[(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate is sourced from PubChem (CID 10741390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).