(2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one

C15H18O4 — CID 101027480

IUPAC(2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one
SMILESCC(C)(O)[C@@H]1C[C@@H]2C(=O)c3ccccc3[C@H](O)[C@H]2O1
InChIInChI=1S/C15H18O4/c1-15(2,18)11-7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)19-11/h3-6,10-11,13-14,17-18H,7H2,1-2H3/t10-,11+,13+,14+/m1/s1
InChIKeyBVAYYWKYGJBBHG-XWUBHJNHSA-N
MW262.30 g/mol
LogP1.46
Rot. Bonds1

About (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one

(2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one (PubChem CID 101027480) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one.

Molecular Properties

Compound Name(2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one
PubChem CID101027480
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one
SMILESCC(C)(O)[C@@H]1C[C@@H]2C(=O)c3ccccc3[C@H](O)[C@H]2O1
InChIInChI=1S/C15H18O4/c1-15(2,18)11-7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)19-11/h3-6,10-11,13-14,17-18H,7H2,1-2H3/t10-,11+,13+,14+/m1/s1
InChIKeyBVAYYWKYGJBBHG-XWUBHJNHSA-N
XLogP1.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one with MolForge

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Related Compounds

3-hydroxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 44585376
[9b-Hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
CID 44715327
3-Hydroxycatalponol
CID 642916
Purpszilbysjem-bpldgkmqsa-
CID 10562371
(4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one
CID 10332913
(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
(3S*,4S*)-3,4-dihydroxy-7-methyl-3,4-dihydro-1(2H)-naphthalenone
CID 11745472
(3R*,4S*)-3,4-dihydroxy-7-methyl-3,4-dihydro-1(2H)-naphthalenone
CID 11830259
(1aS,7S,7aS)-7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one
CID 16737080
(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
(7R,8R)-7,8-dihydroxy-8-methyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 44291885

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one?
The IUPAC name of (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one (CID 101027480) is (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one.
What is the SMILES notation for (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one?
The canonical SMILES for (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one is CC(C)(O)[C@@H]1C[C@@H]2C(=O)c3ccccc3[C@H](O)[C@H]2O1.
What is the InChIKey of (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one?
The InChIKey is BVAYYWKYGJBBHG-XWUBHJNHSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2,18)11-7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)19-11/h3-6,10-11,13-14,17-18H,7H2,1-2H3/t10-,11+,13+,14+/m1/s1.
What are the key properties of (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one?
(2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one has a molecular weight of 262.30 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,9S,9aS)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one is sourced from PubChem (CID 101027480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).