(2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione

C15H14O4 — CID 163052667

IUPAC(2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
SMILESC=C(C)[C@H]1O[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H14O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,10,13-15,18H,1H2,2H3/t10-,13-,14-,15-/m1/s1
InChIKeyUJFPBIAXTXQMNB-JUDXGUMMSA-N
MW258.27 g/mol
LogP1.39
Rot. Bonds1

About (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione

(2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 163052667) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID163052667
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
SMILESC=C(C)[C@H]1O[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H14O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,10,13-15,18H,1H2,2H3/t10-,13-,14-,15-/m1/s1
InChIKeyUJFPBIAXTXQMNB-JUDXGUMMSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione with MolForge

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Related Compounds

Naphtho[2,3-b]furan-4,9-dione, 2-acetyl-3a,9a-dihydro-
CID 91971765
Naphtho[2,3-b]furan-4,9-dione, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
CID 512958
Avicequinone A
CID 16757531
7a-Hydroxymethyl-1a-(3,7,11,15-tetramethyl-hexadec-2-enyl)-1a,7a-dihydro-1-oxa-cyclopropa[b]naphthalene-2,7-dione
CID 15927133
(2S,3S)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 10244113
(2R,3aR,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one
CID 10587557
Stenocarpoquinone B
CID 44423355
(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 10492536
(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one
CID 16737081
(2S,3aS,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one
CID 16737083
3-Hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 73324230
3-Hydroxy-2-isopropenyl-2,3-dihydrobenzo[f]benzofuran-4,9-dione
CID 467770

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione (CID 163052667) is (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione is C=C(C)[C@H]1O[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2[C@H]1O.
What is the InChIKey of (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is UJFPBIAXTXQMNB-JUDXGUMMSA-N. The full InChI is InChI=1S/C15H14O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,10,13-15,18H,1H2,2H3/t10-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
(2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 258.27 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 163052667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).