[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate

C17H24O6 — CID 16739250

IUPAC[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C(=O)O[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C17H24O6/c1-9(18)22-11-8-10-13(19)23-14(20)17(10,21)16(4)7-5-6-15(2,3)12(11)16/h8,11-12,14,20-21H,5-7H2,1-4H3/t11-,12+,14-,16+,17+/m1/s1
InChIKeyAXYROLCKVUMFEF-ZMNIPVBYSA-N
MW324.37 g/mol
LogP1.30
Rot. Bonds1

About [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate

[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate (PubChem CID 16739250) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
PubChem CID16739250
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C(=O)O[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C17H24O6/c1-9(18)22-11-8-10-13(19)23-14(20)17(10,21)16(4)7-5-6-15(2,3)12(11)16/h8,11-12,14,20-21H,5-7H2,1-4H3/t11-,12+,14-,16+,17+/m1/s1
InChIKeyAXYROLCKVUMFEF-ZMNIPVBYSA-N
XLogP1.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate with MolForge

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Related Compounds

(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate
CID 162977848
methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
CID 132575869
[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate
CID 14489298
(1,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 45359518
[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (E)-but-2-enoate
CID 10568731
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate
CID 169492419
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate
CID 75007145
[(5R,5aR,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
CID 51693294
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate
CID 101447109
[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] 4-(dioxaziridin-3-yl)benzoate
CID 163062423

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate?
The IUPAC name of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate (CID 16739250) is [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate.
What is the SMILES notation for [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate?
The canonical SMILES for [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate is CC(=O)O[C@@H]1C=C2C(=O)O[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate?
The InChIKey is AXYROLCKVUMFEF-ZMNIPVBYSA-N. The full InChI is InChI=1S/C17H24O6/c1-9(18)22-11-8-10-13(19)23-14(20)17(10,21)16(4)7-5-6-15(2,3)12(11)16/h8,11-12,14,20-21H,5-7H2,1-4H3/t11-,12+,14-,16+,17+/m1/s1.
What are the key properties of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate?
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate has a molecular weight of 324.37 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate is sourced from PubChem (CID 16739250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).