[(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate

C20H20O6 — CID 139814361

IUPAC[(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)c4ccco4)[C@]3(C)O)C=C2OC1=O
InChIInChI=1S/C20H20O6/c1-11-13-10-19(2)12(9-15(13)25-17(11)21)6-7-16(20(19,3)23)26-18(22)14-5-4-8-24-14/h4-6,8-9,16,23H,7,10H2,1-3H3/t16-,19-,20-/m0/s1
InChIKeyCAZQBHBWWKZXBQ-VDGAXYAQSA-N
MW356.37 g/mol
LogP3.05
Rot. Bonds2

About [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate

[(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate (PubChem CID 139814361) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate
PubChem CID139814361
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)c4ccco4)[C@]3(C)O)C=C2OC1=O
InChIInChI=1S/C20H20O6/c1-11-13-10-19(2)12(9-15(13)25-17(11)21)6-7-16(20(19,3)23)26-18(22)14-5-4-8-24-14/h4-6,8-9,16,23H,7,10H2,1-3H3/t16-,19-,20-/m0/s1
InChIKeyCAZQBHBWWKZXBQ-VDGAXYAQSA-N
XLogP3.05
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The IUPAC name of [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate (CID 139814361) is [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The canonical SMILES for [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate is CC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)c4ccco4)[C@]3(C)O)C=C2OC1=O.
What is the InChIKey of [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The InChIKey is CAZQBHBWWKZXBQ-VDGAXYAQSA-N. The full InChI is InChI=1S/C20H20O6/c1-11-13-10-19(2)12(9-15(13)25-17(11)21)6-7-16(20(19,3)23)26-18(22)14-5-4-8-24-14/h4-6,8-9,16,23H,7,10H2,1-3H3/t16-,19-,20-/m0/s1.
What are the key properties of [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
[(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate is sourced from PubChem (CID 139814361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).