[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate

C21H28O5 — CID 101262792

IUPAC[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=C(CCCC2(C)C)[C@H]2[C@H](O)CC3=C(COC3=O)[C@]12C
InChIInChI=1S/C21H28O5/c1-11(22)26-17-9-14-12(6-5-7-20(14,2)3)18-16(23)8-13-15(21(17,18)4)10-25-19(13)24/h16-18,23H,5-10H2,1-4H3/t16-,17-,18+,21-/m1/s1
InChIKeyCPEFZMZILNBIMI-DCXXXQMHSA-N
MW360.45 g/mol
LogP3.07
Rot. Bonds1

About [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate

[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 101262792) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID101262792
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=C(CCCC2(C)C)[C@H]2[C@H](O)CC3=C(COC3=O)[C@]12C
InChIInChI=1S/C21H28O5/c1-11(22)26-17-9-14-12(6-5-7-20(14,2)3)18-16(23)8-13-15(21(17,18)4)10-25-19(13)24/h16-18,23H,5-10H2,1-4H3/t16-,17-,18+,21-/m1/s1
InChIKeyCPEFZMZILNBIMI-DCXXXQMHSA-N
XLogP3.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Related Compounds

[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 11417034
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate
CID 11362535
[(3E,3aS,8bS)-8,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 121382320
[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 24796587
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
[(3R,3'S,4S,6S,6'S,7R)-6,7-dihydroxy-4,6',7-trimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
CID 156582276
[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
CID 162936949
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
[(5aS,5bR,7aR,9S,11aR,11bS,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] acetate
CID 162985866

Frequently Asked Questions

What is the IUPAC name of [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate (CID 101262792) is [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@@H]1CC2=C(CCCC2(C)C)[C@H]2[C@H](O)CC3=C(COC3=O)[C@]12C.
What is the InChIKey of [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is CPEFZMZILNBIMI-DCXXXQMHSA-N. The full InChI is InChI=1S/C21H28O5/c1-11(22)26-17-9-14-12(6-5-7-20(14,2)3)18-16(23)8-13-15(21(17,18)4)10-25-19(13)24/h16-18,23H,5-10H2,1-4H3/t16-,17-,18+,21-/m1/s1.
What are the key properties of [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
[(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 360.45 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3bR,4R,9bR,10R)-10-hydroxy-3b,6,6-trimethyl-1-oxo-4,5,7,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 101262792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).