(4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione

C14H18O4 — CID 57404420

IUPAC(4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione
SMILESC[C@@H]1C[C@@H]2CC(C)(C)C(=O)[C@]2(O)C2=C1COC2=O
InChIInChI=1S/C14H18O4/c1-7-4-8-5-13(2,3)12(16)14(8,17)10-9(7)6-18-11(10)15/h7-8,17H,4-6H2,1-3H3/t7-,8-,14-/m1/s1
InChIKeyMABAJDZRQISYRJ-WFEFGEHDSA-N
MW250.29 g/mol
LogP1.23
Rot. Bonds

About (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione

(4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione (PubChem CID 57404420) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione.

Molecular Properties

Compound Name(4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione
PubChem CID57404420
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione
SMILESC[C@@H]1C[C@@H]2CC(C)(C)C(=O)[C@]2(O)C2=C1COC2=O
InChIInChI=1S/C14H18O4/c1-7-4-8-5-13(2,3)12(16)14(8,17)10-9(7)6-18-11(10)15/h7-8,17H,4-6H2,1-3H3/t7-,8-,14-/m1/s1
InChIKeyMABAJDZRQISYRJ-WFEFGEHDSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione?
The IUPAC name of (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione (CID 57404420) is (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione.
What is the SMILES notation for (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione?
The canonical SMILES for (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione is C[C@@H]1C[C@@H]2CC(C)(C)C(=O)[C@]2(O)C2=C1COC2=O.
What is the InChIKey of (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione?
The InChIKey is MABAJDZRQISYRJ-WFEFGEHDSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-4-8-5-13(2,3)12(16)14(8,17)10-9(7)6-18-11(10)15/h7-8,17H,4-6H2,1-3H3/t7-,8-,14-/m1/s1.
What are the key properties of (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione?
(4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione has a molecular weight of 250.29 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aR,8aR)-8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione is sourced from PubChem (CID 57404420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).