(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione

C15H16O4 — CID 164611698

IUPAC(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
SMILESCC1=CC(=O)[C@H](O)[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@H]12
InChIInChI=1S/C15H16O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,6,10,13,17H,5H2,1-3H3/t10-,13+,15+/m1/s1
InChIKeyRENMNTAWYCBPHE-DGFSRKRXSA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds

About (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione

(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione (PubChem CID 164611698) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
PubChem CID164611698
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
SMILESCC1=CC(=O)[C@H](O)[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@H]12
InChIInChI=1S/C15H16O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,6,10,13,17H,5H2,1-3H3/t10-,13+,15+/m1/s1
InChIKeyRENMNTAWYCBPHE-DGFSRKRXSA-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

Analyze (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione with MolForge

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Related Compounds

(1R,9R,10S,11R,13R,14S)-10,14-dihydroxy-1,6,10-trimethyl-4,12-dioxatetracyclo[7.5.0.03,7.011,13]tetradeca-2,6-dien-5-one
CID 163028767
(4aR,5R,8aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162974073
8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione
CID 163054616
(8aR)-8a-ethenyl-3-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 144967836
3-methyl-4,5-dihydrofuro[2,3-c]pyran-2-one
CID 91619356
4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
CID 14287461
(1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
CID 163067808
(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
CID 10584407
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
1-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 162855920

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The IUPAC name of (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione (CID 164611698) is (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione.
What is the SMILES notation for (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The canonical SMILES for (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione is CC1=CC(=O)[C@H](O)[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@H]12.
What is the InChIKey of (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The InChIKey is RENMNTAWYCBPHE-DGFSRKRXSA-N. The full InChI is InChI=1S/C15H16O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,6,10,13,17H,5H2,1-3H3/t10-,13+,15+/m1/s1.
What are the key properties of (4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
(4aR,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-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,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-4a,8-dihydro-4H-benzo[f][1]benzofuran-2,7-dione is sourced from PubChem (CID 164611698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).