[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate

C24H30O6 — CID 44583993

IUPAC[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1
InChIKeyFETPRYGDJQBBEF-HIGZBPRKSA-N
MW414.50 g/mol
LogP3.97
Rot. Bonds2

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

[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate (PubChem CID 44583993) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
PubChem CID44583993
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1
InChIKeyFETPRYGDJQBBEF-HIGZBPRKSA-N
XLogP3.97
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[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,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate?
The IUPAC name of [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate (CID 44583993) is [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate.
What is the SMILES notation for [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate?
The canonical SMILES for [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate is CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate?
The InChIKey is FETPRYGDJQBBEF-HIGZBPRKSA-N. The full InChI is InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1.
What are the key properties of [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate?
[(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate has a molecular weight of 414.50 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate is sourced from PubChem (CID 44583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).