(7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

C20H28O5 — CID 24982183

IUPAC(7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESC[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCCC3[C@@]1(C)CCC1COC(=O)C1
InChIInChI=1S/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3/t12-,13?,15-,16?,19+,20-/m1/s1
InChIKeyHDHVLYXLWIMGEO-QCIPFFABSA-N
MW348.44 g/mol
LogP2.62
Rot. Bonds3

About (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

(7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (PubChem CID 24982183) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.

Molecular Properties

Compound Name(7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID24982183
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESC[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCCC3[C@@]1(C)CCC1COC(=O)C1
InChIInChI=1S/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3/t12-,13?,15-,16?,19+,20-/m1/s1
InChIKeyHDHVLYXLWIMGEO-QCIPFFABSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The IUPAC name of (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (CID 24982183) is (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.
What is the SMILES notation for (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The canonical SMILES for (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCCC3[C@@]1(C)CCC1COC(=O)C1.
What is the InChIKey of (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The InChIKey is HDHVLYXLWIMGEO-QCIPFFABSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3/t12-,13?,15-,16?,19+,20-/m1/s1.
What are the key properties of (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
(7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one has a molecular weight of 348.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is sourced from PubChem (CID 24982183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).