[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate

C17H26O6 — CID 10958353

IUPAC[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@H]13)OC(=O)[C@@H]2C
InChIInChI=1S/C17H26O6/c1-8-12-10(23-15(8)20)7-16(3)11(19)5-6-17(4,21)14(16)13(12)22-9(2)18/h8,10-14,19,21H,5-7H2,1-4H3/t8-,10+,11-,12-,13+,14-,16+,17-/m1/s1
InChIKeyUBTQDHGVDNEFLI-HWAIOWLJSA-N
MW326.39 g/mol
LogP1.03
Rot. Bonds1

About [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate

[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate (PubChem CID 10958353) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate
PubChem CID10958353
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@H]13)OC(=O)[C@@H]2C
InChIInChI=1S/C17H26O6/c1-8-12-10(23-15(8)20)7-16(3)11(19)5-6-17(4,21)14(16)13(12)22-9(2)18/h8,10-14,19,21H,5-7H2,1-4H3/t8-,10+,11-,12-,13+,14-,16+,17-/m1/s1
InChIKeyUBTQDHGVDNEFLI-HWAIOWLJSA-N
XLogP1.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate?
The IUPAC name of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate (CID 10958353) is [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate?
The canonical SMILES for [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@H]13)OC(=O)[C@@H]2C.
What is the InChIKey of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate?
The InChIKey is UBTQDHGVDNEFLI-HWAIOWLJSA-N. The full InChI is InChI=1S/C17H26O6/c1-8-12-10(23-15(8)20)7-16(3)11(19)5-6-17(4,21)14(16)13(12)22-9(2)18/h8,10-14,19,21H,5-7H2,1-4H3/t8-,10+,11-,12-,13+,14-,16+,17-/m1/s1.
What are the key properties of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate?
[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate has a molecular weight of 326.39 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate is sourced from PubChem (CID 10958353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).