(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione

C11H16O2 — CID 138606681

IUPAC(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione
SMILESO=C1CCC[C@@H]2CCCC(=O)[C@H]2C1
InChIInChI=1S/C11H16O2/c12-9-5-1-3-8-4-2-6-11(13)10(8)7-9/h8,10H,1-7H2/t8-,10+/m1/s1
InChIKeyHTGQYMHAIWQSFK-SCZZXKLOSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds

About (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione

(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione (PubChem CID 138606681) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione.

Molecular Properties

Compound Name(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione
PubChem CID138606681
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione
SMILESO=C1CCC[C@@H]2CCCC(=O)[C@H]2C1
InChIInChI=1S/C11H16O2/c12-9-5-1-3-8-4-2-6-11(13)10(8)7-9/h8,10H,1-7H2/t8-,10+/m1/s1
InChIKeyHTGQYMHAIWQSFK-SCZZXKLOSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione?
The IUPAC name of (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione (CID 138606681) is (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione.
What is the SMILES notation for (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione?
The canonical SMILES for (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione is O=C1CCC[C@@H]2CCCC(=O)[C@H]2C1.
What is the InChIKey of (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione?
The InChIKey is HTGQYMHAIWQSFK-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H16O2/c12-9-5-1-3-8-4-2-6-11(13)10(8)7-9/h8,10H,1-7H2/t8-,10+/m1/s1.
What are the key properties of (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione?
(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione has a molecular weight of 180.25 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione is sourced from PubChem (CID 138606681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).