(1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione

C14H14O3 — CID 138606678

IUPAC(1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione
SMILESO=C1C=CC[C@H]2[C@H]3O[C@H]3[C@@H]3CC=CC(=O)[C@H]3[C@H]12
InChIInChI=1S/C14H14O3/c15-9-5-1-3-7-11(9)12-8(14-13(7)17-14)4-2-6-10(12)16/h1-2,5-8,11-14H,3-4H2/t7-,8-,11+,12+,13-,14+/m1/s1
InChIKeyIDNIIVYNWCLAPP-AZWAVXBRSA-N
MW230.26 g/mol
LogP1.29
Rot. Bonds

About (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione

(1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione (PubChem CID 138606678) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione.

Molecular Properties

Compound Name(1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione
PubChem CID138606678
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione
SMILESO=C1C=CC[C@H]2[C@H]3O[C@H]3[C@@H]3CC=CC(=O)[C@H]3[C@H]12
InChIInChI=1S/C14H14O3/c15-9-5-1-3-7-11(9)12-8(14-13(7)17-14)4-2-6-10(12)16/h1-2,5-8,11-14H,3-4H2/t7-,8-,11+,12+,13-,14+/m1/s1
InChIKeyIDNIIVYNWCLAPP-AZWAVXBRSA-N
XLogP1.29
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione?
The IUPAC name of (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione (CID 138606678) is (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione.
What is the SMILES notation for (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione?
The canonical SMILES for (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione is O=C1C=CC[C@H]2[C@H]3O[C@H]3[C@@H]3CC=CC(=O)[C@H]3[C@H]12.
What is the InChIKey of (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione?
The InChIKey is IDNIIVYNWCLAPP-AZWAVXBRSA-N. The full InChI is InChI=1S/C14H14O3/c15-9-5-1-3-7-11(9)12-8(14-13(7)17-14)4-2-6-10(12)16/h1-2,5-8,11-14H,3-4H2/t7-,8-,11+,12+,13-,14+/m1/s1.
What are the key properties of (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione?
(1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione has a molecular weight of 230.26 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,1bR,5aR,5bR,9aR,9bS)-1a,1b,2,5a,5b,9,9a,9b-octahydrophenanthro[9,10-b]oxirene-5,6-dione is sourced from PubChem (CID 138606678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).