(3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

C14H18O3 — CID 71728844

IUPAC(3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESCO[C@@H]1CC[C@]2(C)CCO[C@@]23C=CC(=O)C=C13
InChIInChI=1S/C14H18O3/c1-13-5-4-12(16-2)11-9-10(15)3-6-14(11,13)17-8-7-13/h3,6,9,12H,4-5,7-8H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySCIHGEGJDUTYHN-MGPQQGTHSA-N
MW234.29 g/mol
LogP2.03
Rot. Bonds1

About (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

(3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (PubChem CID 71728844) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
PubChem CID71728844
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESCO[C@@H]1CC[C@]2(C)CCO[C@@]23C=CC(=O)C=C13
InChIInChI=1S/C14H18O3/c1-13-5-4-12(16-2)11-9-10(15)3-6-14(11,13)17-8-7-13/h3,6,9,12H,4-5,7-8H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySCIHGEGJDUTYHN-MGPQQGTHSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The IUPAC name of (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (CID 71728844) is (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.
What is the SMILES notation for (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The canonical SMILES for (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is CO[C@@H]1CC[C@]2(C)CCO[C@@]23C=CC(=O)C=C13.
What is the InChIKey of (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The InChIKey is SCIHGEGJDUTYHN-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H18O3/c1-13-5-4-12(16-2)11-9-10(15)3-6-14(11,13)17-8-7-13/h3,6,9,12H,4-5,7-8H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
(3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one has a molecular weight of 234.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,10aS)-6-methoxy-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is sourced from PubChem (CID 71728844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).