(4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one

C13H14O3 — CID 57257107

IUPAC(4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one
SMILESCc1cc2c(cc1O)[C@H]1CCC(=O)C[C@@H]1O2
InChIInChI=1S/C13H14O3/c1-7-4-12-10(6-11(7)15)9-3-2-8(14)5-13(9)16-12/h4,6,9,13,15H,2-3,5H2,1H3/t9-,13+/m1/s1
InChIKeyARTAZEPXDIJKHD-RNCFNFMXSA-N
MW218.25 g/mol
LogP2.30
Rot. Bonds

About (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one

(4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one (PubChem CID 57257107) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one.

Molecular Properties

Compound Name(4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one
PubChem CID57257107
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one
SMILESCc1cc2c(cc1O)[C@H]1CCC(=O)C[C@@H]1O2
InChIInChI=1S/C13H14O3/c1-7-4-12-10(6-11(7)15)9-3-2-8(14)5-13(9)16-12/h4,6,9,13,15H,2-3,5H2,1H3/t9-,13+/m1/s1
InChIKeyARTAZEPXDIJKHD-RNCFNFMXSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one?
The IUPAC name of (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one (CID 57257107) is (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one.
What is the SMILES notation for (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one?
The canonical SMILES for (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one is Cc1cc2c(cc1O)[C@H]1CCC(=O)C[C@@H]1O2.
What is the InChIKey of (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one?
The InChIKey is ARTAZEPXDIJKHD-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H14O3/c1-7-4-12-10(6-11(7)15)9-3-2-8(14)5-13(9)16-12/h4,6,9,13,15H,2-3,5H2,1H3/t9-,13+/m1/s1.
What are the key properties of (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one?
(4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one has a molecular weight of 218.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one is sourced from PubChem (CID 57257107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).