(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one

C17H22O4 — CID 57384088

IUPAC(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one
SMILESCCCC[C@@H]1OC(=O)c2c1ccc1c2O[C@@H](C(C)(C)O)C1
InChIInChI=1S/C17H22O4/c1-4-5-6-12-11-8-7-10-9-13(17(2,3)19)21-15(10)14(11)16(18)20-12/h7-8,12-13,19H,4-6,9H2,1-3H3/t12-,13+/m0/s1
InChIKeyPVNMYTXDEUELFI-QWHCGFSZSA-N
MW290.36 g/mol
LogP3.16
Rot. Bonds4

About (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one

(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one (PubChem CID 57384088) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one.

Molecular Properties

Compound Name(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one
PubChem CID57384088
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one
SMILESCCCC[C@@H]1OC(=O)c2c1ccc1c2O[C@@H](C(C)(C)O)C1
InChIInChI=1S/C17H22O4/c1-4-5-6-12-11-8-7-10-9-13(17(2,3)19)21-15(10)14(11)16(18)20-12/h7-8,12-13,19H,4-6,9H2,1-3H3/t12-,13+/m0/s1
InChIKeyPVNMYTXDEUELFI-QWHCGFSZSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one?
The IUPAC name of (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one (CID 57384088) is (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one.
What is the SMILES notation for (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one?
The canonical SMILES for (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one is CCCC[C@@H]1OC(=O)c2c1ccc1c2O[C@@H](C(C)(C)O)C1.
What is the InChIKey of (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one?
The InChIKey is PVNMYTXDEUELFI-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-5-6-12-11-8-7-10-9-13(17(2,3)19)21-15(10)14(11)16(18)20-12/h7-8,12-13,19H,4-6,9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one?
(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one has a molecular weight of 290.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one is sourced from PubChem (CID 57384088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).