(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one

C13H18O3 — CID 24812581

IUPAC(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(C)OCC[C@H]21
InChIInChI=1S/C13H18O3/c1-12(2)6-9(14)11-8-4-5-15-13(8,3)16-10(11)7-12/h8H,4-7H2,1-3H3/t8-,13+/m1/s1
InChIKeyFVFDAOIGXXRAHM-OQPBUACISA-N
MW222.28 g/mol
LogP2.41
Rot. Bonds

About (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one

(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one (PubChem CID 24812581) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one
PubChem CID24812581
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(C)OCC[C@H]21
InChIInChI=1S/C13H18O3/c1-12(2)6-9(14)11-8-4-5-15-13(8,3)16-10(11)7-12/h8H,4-7H2,1-3H3/t8-,13+/m1/s1
InChIKeyFVFDAOIGXXRAHM-OQPBUACISA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one?
The IUPAC name of (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one (CID 24812581) is (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one.
What is the SMILES notation for (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one?
The canonical SMILES for (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one is CC1(C)CC(=O)C2=C(C1)O[C@]1(C)OCC[C@H]21.
What is the InChIKey of (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one?
The InChIKey is FVFDAOIGXXRAHM-OQPBUACISA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)6-9(14)11-8-4-5-15-13(8,3)16-10(11)7-12/h8H,4-7H2,1-3H3/t8-,13+/m1/s1.
What are the key properties of (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one?
(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one has a molecular weight of 222.28 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one is sourced from PubChem (CID 24812581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).