(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione

C10H12O3 — CID 91989828

IUPAC(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione
SMILESCO[C@@]12C=CC(=O)C[C@@H]1C(=O)CC2
InChIInChI=1S/C10H12O3/c1-13-10-4-2-7(11)6-8(10)9(12)3-5-10/h2,4,8H,3,5-6H2,1H3/t8-,10-/m1/s1
InChIKeyTVOITXYUQYOWSE-PSASIEDQSA-N
MW180.20 g/mol
LogP0.88
Rot. Bonds1

About (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione

(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione (PubChem CID 91989828) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione.

Molecular Properties

Compound Name(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione
PubChem CID91989828
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione
SMILESCO[C@@]12C=CC(=O)C[C@@H]1C(=O)CC2
InChIInChI=1S/C10H12O3/c1-13-10-4-2-7(11)6-8(10)9(12)3-5-10/h2,4,8H,3,5-6H2,1H3/t8-,10-/m1/s1
InChIKeyTVOITXYUQYOWSE-PSASIEDQSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione?
The IUPAC name of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione (CID 91989828) is (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione.
What is the SMILES notation for (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione?
The canonical SMILES for (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione is CO[C@@]12C=CC(=O)C[C@@H]1C(=O)CC2.
What is the InChIKey of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione?
The InChIKey is TVOITXYUQYOWSE-PSASIEDQSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10-4-2-7(11)6-8(10)9(12)3-5-10/h2,4,8H,3,5-6H2,1H3/t8-,10-/m1/s1.
What are the key properties of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione?
(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione has a molecular weight of 180.20 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione is sourced from PubChem (CID 91989828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).