(1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione

C14H12O3 — CID 164932615

IUPAC(1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione
SMILESO=C1C=CC[C@@H]2[C@@H]1[C@@H]1C(=O)C=C=C[C@H]1C1O[C@H]12
InChIInChI=1S/C14H12O3/c15-9-5-1-3-7-11(9)12-8(14-13(7)17-14)4-2-6-10(12)16/h1,4-8,11-14H,3H2/t7-,8-,11+,12+,13+,14?/m1/s1
InChIKeyRLMYKHAFTMLSAP-SCADHXJBSA-N
MW228.25 g/mol
LogP1.06
Rot. Bonds

About (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione

(1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione (PubChem CID 164932615) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione.

Molecular Properties

Compound Name(1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione
PubChem CID164932615
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione
SMILESO=C1C=CC[C@@H]2[C@@H]1[C@@H]1C(=O)C=C=C[C@H]1C1O[C@H]12
InChIInChI=1S/C14H12O3/c15-9-5-1-3-7-11(9)12-8(14-13(7)17-14)4-2-6-10(12)16/h1,4-8,11-14H,3H2/t7-,8-,11+,12+,13+,14?/m1/s1
InChIKeyRLMYKHAFTMLSAP-SCADHXJBSA-N
XLogP1.06
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione?
The IUPAC name of (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione (CID 164932615) is (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione.
What is the SMILES notation for (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione?
The canonical SMILES for (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione is O=C1C=CC[C@@H]2[C@@H]1[C@@H]1C(=O)C=C=C[C@H]1C1O[C@H]12.
What is the InChIKey of (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione?
The InChIKey is RLMYKHAFTMLSAP-SCADHXJBSA-N. The full InChI is InChI=1S/C14H12O3/c15-9-5-1-3-7-11(9)12-8(14-13(7)17-14)4-2-6-10(12)16/h1,4-8,11-14H,3H2/t7-,8-,11+,12+,13+,14?/m1/s1.
What are the key properties of (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione?
(1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione has a molecular weight of 228.25 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,1bR,5aR,5bR,9aR)-1b,2,5a,5b,9a,9b-hexahydro-1aH-phenanthro[9,10-b]oxirene-5,6-dione is sourced from PubChem (CID 164932615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).