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

C11H16O2 — CID 102589367

IUPAC(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
SMILESCC[C@]12CCC(=O)C[C@H]1CCC2=O
InChIInChI=1S/C11H16O2/c1-2-11-6-5-9(12)7-8(11)3-4-10(11)13/h8H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyNSHQQPDYRQOVFN-KCJUWKMLSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds1

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

(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione (PubChem CID 102589367) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione.

Molecular Properties

Compound Name(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
PubChem CID102589367
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
SMILESCC[C@]12CCC(=O)C[C@H]1CCC2=O
InChIInChI=1S/C11H16O2/c1-2-11-6-5-9(12)7-8(11)3-4-10(11)13/h8H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyNSHQQPDYRQOVFN-KCJUWKMLSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione with MolForge

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Related Compounds

(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 102589366
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(3aS,9aS,9bS)-3a-ethyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 10443950
methyl (4bR,8aS)-4b-ethyl-7-oxo-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylate;methyl (4'bR,8'aS)-4'b-ethylspiro[1,3-dioxolane-2,7'-5,6,8,8a,9,10-hexahydrophenanthrene]-2'-carboxylate
CID 159410940
(8R,9S,10S,13R,14S)-10-methyl-13-prop-2-ynyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 87709830
2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
CID 143082204
(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
CID 102318785
(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
CID 90388246
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328388
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione?
The IUPAC name of (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione (CID 102589367) is (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione.
What is the SMILES notation for (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione?
The canonical SMILES for (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione is CC[C@]12CCC(=O)C[C@H]1CCC2=O.
What is the InChIKey of (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione?
The InChIKey is NSHQQPDYRQOVFN-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-11-6-5-9(12)7-8(11)3-4-10(11)13/h8H,2-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione?
(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione has a molecular weight of 180.25 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione is sourced from PubChem (CID 102589367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).