[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate

C22H26O6 — CID 44715328

IUPAC[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate
SMILESCC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O
InChIInChI=1S/C22H26O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,11,16-17,23,26H,6,9-10,12-13H2,1-2H3
InChIKeyBHSDLJXQKBYFNH-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.24
Rot. Bonds3

About [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate

[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate (PubChem CID 44715328) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate.

Molecular Properties

Compound Name[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate
PubChem CID44715328
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate
SMILESCC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O
InChIInChI=1S/C22H26O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,11,16-17,23,26H,6,9-10,12-13H2,1-2H3
InChIKeyBHSDLJXQKBYFNH-UHFFFAOYSA-N
XLogP2.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate?
The IUPAC name of [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate (CID 44715328) is [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate.
What is the SMILES notation for [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate?
The canonical SMILES for [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate is CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O.
What is the InChIKey of [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate?
The InChIKey is BHSDLJXQKBYFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-20(12-23)9-6-10-21(2)17(20)16(11-15-19(25)27-13-22(15,21)26)28-18(24)14-7-4-3-5-8-14/h3-5,7-8,11,16-17,23,26H,6,9-10,12-13H2,1-2H3.
What are the key properties of [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate?
[9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate has a molecular weight of 386.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate is sourced from PubChem (CID 44715328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).