(3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione

C12H16O2 — CID 102321482

IUPAC(3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
SMILESC=CC[C@]12C(=O)CCC[C@H]1CCC2=O
InChIInChI=1S/C12H16O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9H,1,3-8H2/t9-,12+/m0/s1
InChIKeyPJTBLQFEVVNYJU-JOYOIKCWSA-N
MW192.26 g/mol
LogP2.28
Rot. Bonds2

About (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione

(3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione (PubChem CID 102321482) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione.

Molecular Properties

Compound Name(3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
PubChem CID102321482
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
SMILESC=CC[C@]12C(=O)CCC[C@H]1CCC2=O
InChIInChI=1S/C12H16O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9H,1,3-8H2/t9-,12+/m0/s1
InChIKeyPJTBLQFEVVNYJU-JOYOIKCWSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
The IUPAC name of (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione (CID 102321482) is (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione.
What is the SMILES notation for (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
The canonical SMILES for (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione is C=CC[C@]12C(=O)CCC[C@H]1CCC2=O.
What is the InChIKey of (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
The InChIKey is PJTBLQFEVVNYJU-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-8-12-9(6-7-11(12)14)4-3-5-10(12)13/h2,9H,1,3-8H2/t9-,12+/m0/s1.
What are the key properties of (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
(3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione has a molecular weight of 192.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione is sourced from PubChem (CID 102321482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).