(4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione

C14H16O2 — CID 175478748

IUPAC(4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione
SMILESO=C1CCC2C(=CC=C3CC(=O)CC[C@@H]32)C1
InChIInChI=1S/C14H16O2/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h1-2,13-14H,3-8H2/t13-,14?/m0/s1
InChIKeyJACJHGFFCFNZJG-LSLKUGRBSA-N
MW216.28 g/mol
LogP2.59
Rot. Bonds

About (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione

(4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione (PubChem CID 175478748) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione.

Molecular Properties

Compound Name(4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione
PubChem CID175478748
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione
SMILESO=C1CCC2C(=CC=C3CC(=O)CC[C@@H]32)C1
InChIInChI=1S/C14H16O2/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h1-2,13-14H,3-8H2/t13-,14?/m0/s1
InChIKeyJACJHGFFCFNZJG-LSLKUGRBSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione?
The IUPAC name of (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione (CID 175478748) is (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione.
What is the SMILES notation for (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione?
The canonical SMILES for (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione is O=C1CCC2C(=CC=C3CC(=O)CC[C@@H]32)C1.
What is the InChIKey of (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione?
The InChIKey is JACJHGFFCFNZJG-LSLKUGRBSA-N. The full InChI is InChI=1S/C14H16O2/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h1-2,13-14H,3-8H2/t13-,14?/m0/s1.
What are the key properties of (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione?
(4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione has a molecular weight of 216.28 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1,3,4,4a,4b,5,6,8-octahydrophenanthrene-2,7-dione is sourced from PubChem (CID 175478748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).