[(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate

C17H22O5 — CID 86294815

IUPAC[(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]2[C@H]1C
InChIInChI=1S/C17H22O5/c1-8-11-5-12-9(2)13(21-10(3)18)6-15(19)17(12,4)7-14(11)22-16(8)20/h7,9,12-13,15,19H,5-6H2,1-4H3/t9-,12-,13+,15-,17+/m1/s1
InChIKeyXRVHETATTLBQKT-DZMZOYCYSA-N
MW306.36 g/mol
LogP2.10
Rot. Bonds1

About [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate

[(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 86294815) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID86294815
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]2[C@H]1C
InChIInChI=1S/C17H22O5/c1-8-11-5-12-9(2)13(21-10(3)18)6-15(19)17(12,4)7-14(11)22-16(8)20/h7,9,12-13,15,19H,5-6H2,1-4H3/t9-,12-,13+,15-,17+/m1/s1
InChIKeyXRVHETATTLBQKT-DZMZOYCYSA-N
XLogP2.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 86294815) is [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]2[C@H]1C.
What is the InChIKey of [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is XRVHETATTLBQKT-DZMZOYCYSA-N. The full InChI is InChI=1S/C17H22O5/c1-8-11-5-12-9(2)13(21-10(3)18)6-15(19)17(12,4)7-14(11)22-16(8)20/h7,9,12-13,15,19H,5-6H2,1-4H3/t9-,12-,13+,15-,17+/m1/s1.
What are the key properties of [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 86294815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).