(5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione

C15H20O3 — CID 170989593

IUPAC(5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione
SMILESCC1=C2C(=O)OC[C@]2(C)[C@H]2CC(C)(C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-8-5-9-10(6-14(2,3)12(9)16)15(4)7-18-13(17)11(8)15/h9-10H,5-7H2,1-4H3/t9-,10+,15-/m1/s1
InChIKeyKADYMSAQQLBLMV-HFBDOXOYSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione

(5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione (PubChem CID 170989593) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione.

Molecular Properties

Compound Name(5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione
PubChem CID170989593
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione
SMILESCC1=C2C(=O)OC[C@]2(C)[C@H]2CC(C)(C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-8-5-9-10(6-14(2,3)12(9)16)15(4)7-18-13(17)11(8)15/h9-10H,5-7H2,1-4H3/t9-,10+,15-/m1/s1
InChIKeyKADYMSAQQLBLMV-HFBDOXOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione with MolForge

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Related Compounds

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CID 15450497
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Tremulenolide A
CID 10376750
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CID 15276259
(1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one
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CID 139586293
ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione?
The IUPAC name of (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione (CID 170989593) is (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione.
What is the SMILES notation for (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione?
The canonical SMILES for (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione is CC1=C2C(=O)OC[C@]2(C)[C@H]2CC(C)(C)C(=O)[C@@H]2C1.
What is the InChIKey of (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione?
The InChIKey is KADYMSAQQLBLMV-HFBDOXOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-5-9-10(6-14(2,3)12(9)16)15(4)7-18-13(17)11(8)15/h9-10H,5-7H2,1-4H3/t9-,10+,15-/m1/s1.
What are the key properties of (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione?
(5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS,8bR)-4,7,7,8b-tetramethyl-5,5a,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,6-dione is sourced from PubChem (CID 170989593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).