(3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione

C15H18O5 — CID 11242905

IUPAC(3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione
SMILESC=CC[C@]12CC(=O)C=C1[C@]1(C)COC(=O)[C@]1(O)[C@H](O)C2
InChIInChI=1S/C15H18O5/c1-3-4-14-6-9(16)5-10(14)13(2)8-20-12(18)15(13,19)11(17)7-14/h3,5,11,17,19H,1,4,6-8H2,2H3/t11-,13+,14-,15-/m1/s1
InChIKeyCRTRFGUOKFWTOF-FAAHXZRKSA-N
MW278.30 g/mol
LogP0.51
Rot. Bonds2

About (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione

(3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione (PubChem CID 11242905) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione.

Molecular Properties

Compound Name(3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione
PubChem CID11242905
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione
SMILESC=CC[C@]12CC(=O)C=C1[C@]1(C)COC(=O)[C@]1(O)[C@H](O)C2
InChIInChI=1S/C15H18O5/c1-3-4-14-6-9(16)5-10(14)13(2)8-20-12(18)15(13,19)11(17)7-14/h3,5,11,17,19H,1,4,6-8H2,2H3/t11-,13+,14-,15-/m1/s1
InChIKeyCRTRFGUOKFWTOF-FAAHXZRKSA-N
XLogP0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione?
The IUPAC name of (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione (CID 11242905) is (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione.
What is the SMILES notation for (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione?
The canonical SMILES for (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione is C=CC[C@]12CC(=O)C=C1[C@]1(C)COC(=O)[C@]1(O)[C@H](O)C2.
What is the InChIKey of (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione?
The InChIKey is CRTRFGUOKFWTOF-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-4-14-6-9(16)5-10(14)13(2)8-20-12(18)15(13,19)11(17)7-14/h3,5,11,17,19H,1,4,6-8H2,2H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione?
(3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione has a molecular weight of 278.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5aS,8bR)-3a,4-dihydroxy-8b-methyl-5a-prop-2-enyl-1,4,5,6-tetrahydrocyclopenta[e][2]benzofuran-3,7-dione is sourced from PubChem (CID 11242905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).