(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione

C12H16O2 — CID 100937087

IUPAC(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
SMILESO=C1CCC[C@H]2[C@@H]3CCCC(=O)[C@H]3[C@H]12
InChIInChI=1S/C12H16O2/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)11(7)9/h7-8,11-12H,1-6H2/t7-,8-,11-,12-/m0/s1
InChIKeySGOZBXHUXCABFM-OSTYVCCYSA-N
MW192.26 g/mol
LogP1.97
Rot. Bonds

About (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione

(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione (PubChem CID 100937087) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione.

Molecular Properties

Compound Name(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
PubChem CID100937087
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
SMILESO=C1CCC[C@H]2[C@@H]3CCCC(=O)[C@H]3[C@H]12
InChIInChI=1S/C12H16O2/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)11(7)9/h7-8,11-12H,1-6H2/t7-,8-,11-,12-/m0/s1
InChIKeySGOZBXHUXCABFM-OSTYVCCYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione with MolForge

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Related Compounds

(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702
(1R,2R,9S,10S)-tricyclo[8.6.0.02,9]hexadecane-3,16-dione
CID 102059008
(1S,2S,6S,7S)-tricyclo[5.3.0.02,6]decane-3,10-dione
CID 2752996
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one
CID 11217553
(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one
CID 122234156
(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one
CID 15638504
tricyclo[5.4.0.02,9]undecane-3,8-dione
CID 130029184
(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one
CID 134853669
(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione
CID 164932593
(1S,2S,8S,9S)-tricyclo[7.2.1.02,8]dodec-10-ene-3,12-dione
CID 98514939

Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
The IUPAC name of (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione (CID 100937087) is (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione.
What is the SMILES notation for (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
The canonical SMILES for (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione is O=C1CCC[C@H]2[C@@H]3CCCC(=O)[C@H]3[C@H]12.
What is the InChIKey of (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
The InChIKey is SGOZBXHUXCABFM-OSTYVCCYSA-N. The full InChI is InChI=1S/C12H16O2/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)11(7)9/h7-8,11-12H,1-6H2/t7-,8-,11-,12-/m0/s1.
What are the key properties of (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione has a molecular weight of 192.26 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione is sourced from PubChem (CID 100937087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).