(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione

C15H16O4 — CID 139589803

IUPAC(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione
SMILESCC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)C(=O)C=C[C@@H]3C
InChIInChI=1S/C15H16O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4-5,7-8,18H,6H2,1-3H3/t8-,14+,15-/m0/s1
InChIKeyWVJLWHMOVUNDMB-SVGYWBMUSA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds

About (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione

(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione (PubChem CID 139589803) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione
PubChem CID139589803
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione
SMILESCC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)C(=O)C=C[C@@H]3C
InChIInChI=1S/C15H16O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4-5,7-8,18H,6H2,1-3H3/t8-,14+,15-/m0/s1
InChIKeyWVJLWHMOVUNDMB-SVGYWBMUSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
The IUPAC name of (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione (CID 139589803) is (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione.
What is the SMILES notation for (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
The canonical SMILES for (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione is CC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)C(=O)C=C[C@@H]3C.
What is the InChIKey of (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
The InChIKey is WVJLWHMOVUNDMB-SVGYWBMUSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4-5,7-8,18H,6H2,1-3H3/t8-,14+,15-/m0/s1.
What are the key properties of (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione has a molecular weight of 260.29 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione is sourced from PubChem (CID 139589803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).