(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione

C9H10O2 — CID 92976092

IUPAC(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
SMILESO=C1CC(=O)[C@H]2CC=CC[C@H]12
InChIInChI=1S/C9H10O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-2,6-7H,3-5H2/t6-,7-/m0/s1
InChIKeyDCLCESIIRIWAOV-BQBZGAKWSA-N
MW150.18 g/mol
LogP1.11
Rot. Bonds

About (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione

(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione (PubChem CID 92976092) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
PubChem CID92976092
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
SMILESO=C1CC(=O)[C@H]2CC=CC[C@H]12
InChIInChI=1S/C9H10O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-2,6-7H,3-5H2/t6-,7-/m0/s1
InChIKeyDCLCESIIRIWAOV-BQBZGAKWSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.11
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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Related Compounds

3-imino-3a,4,7,7a-tetrahydroinden-1-one
CID 134287895
4a,5,8,8a-tetrahydroisochromene-1,4-dione
CID 142226215
bicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 143148645
2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
CID 4519986
4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione
CID 164571591
(6Z,12S,14R)-pentacyclo[7.5.1.02,12.04,11.010,14]pentadec-6-ene-3,15-dione
CID 135038227
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
CID 90971998
1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
CID 130028036
tricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 141160354
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98115769
(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 6932379

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione?
The IUPAC name of (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione (CID 92976092) is (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione.
What is the SMILES notation for (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione?
The canonical SMILES for (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione is O=C1CC(=O)[C@H]2CC=CC[C@H]12.
What is the InChIKey of (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione?
The InChIKey is DCLCESIIRIWAOV-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H10O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-2,6-7H,3-5H2/t6-,7-/m0/s1.
What are the key properties of (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione?
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione has a molecular weight of 150.18 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione is sourced from PubChem (CID 92976092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).