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

C13H16O5 — CID 164673632

IUPAC(8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
SMILESCC1=C2CC(O)C3(O)C(=O)OC[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C13H16O5/c1-6-7-3-10(15)13(17)11(16)18-5-12(13,2)8(7)4-9(6)14/h8,10,15,17H,3-5H2,1-2H3/t8-,10?,12+,13?/m1/s1
InChIKeyGQOIWZICLSNVJT-FDEBWUJXSA-N
MW252.27 g/mol
LogP-0.05
Rot. Bonds

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

(8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione (PubChem CID 164673632) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione.

Molecular Properties

Compound Name(8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
PubChem CID164673632
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
SMILESCC1=C2CC(O)C3(O)C(=O)OC[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C13H16O5/c1-6-7-3-10(15)13(17)11(16)18-5-12(13,2)8(7)4-9(6)14/h8,10,15,17H,3-5H2,1-2H3/t8-,10?,12+,13?/m1/s1
InChIKeyGQOIWZICLSNVJT-FDEBWUJXSA-N
XLogP-0.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
The IUPAC name of (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione (CID 164673632) is (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione.
What is the SMILES notation for (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
The canonical SMILES for (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione is CC1=C2CC(O)C3(O)C(=O)OC[C@@]3(C)[C@@H]2CC1=O.
What is the InChIKey of (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
The InChIKey is GQOIWZICLSNVJT-FDEBWUJXSA-N. The full InChI is InChI=1S/C13H16O5/c1-6-7-3-10(15)13(17)11(16)18-5-12(13,2)8(7)4-9(6)14/h8,10,15,17H,3-5H2,1-2H3/t8-,10?,12+,13?/m1/s1.
What are the key properties of (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione?
(8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione has a molecular weight of 252.27 g/mol, XLogP of -0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione is sourced from PubChem (CID 164673632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).