(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione

C15H16O2 — CID 13484355

IUPAC(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione
SMILESO=C1C=CC(=O)[C@@H]2CC3=C(C[C@H]12)[C@H]1CC[C@@H]3C1
InChIInChI=1S/C15H16O2/c16-14-3-4-15(17)13-7-11-9-2-1-8(5-9)10(11)6-12(13)14/h3-4,8-9,12-13H,1-2,5-7H2/t8-,9+,12-,13+
InChIKeyDJOLFPKYQLMYJL-KGOITJQVSA-N
MW228.29 g/mol
LogP2.45
Rot. Bonds

About (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione

(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione (PubChem CID 13484355) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione.

Molecular Properties

Compound Name(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione
PubChem CID13484355
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione
SMILESO=C1C=CC(=O)[C@@H]2CC3=C(C[C@H]12)[C@H]1CC[C@@H]3C1
InChIInChI=1S/C15H16O2/c16-14-3-4-15(17)13-7-11-9-2-1-8(5-9)10(11)6-12(13)14/h3-4,8-9,12-13H,1-2,5-7H2/t8-,9+,12-,13+
InChIKeyDJOLFPKYQLMYJL-KGOITJQVSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione?
The IUPAC name of (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione (CID 13484355) is (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione.
What is the SMILES notation for (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione?
The canonical SMILES for (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione is O=C1C=CC(=O)[C@@H]2CC3=C(C[C@H]12)[C@H]1CC[C@@H]3C1.
What is the InChIKey of (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione?
The InChIKey is DJOLFPKYQLMYJL-KGOITJQVSA-N. The full InChI is InChI=1S/C15H16O2/c16-14-3-4-15(17)13-7-11-9-2-1-8(5-9)10(11)6-12(13)14/h3-4,8-9,12-13H,1-2,5-7H2/t8-,9+,12-,13+.
What are the key properties of (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione?
(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione has a molecular weight of 228.29 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione is sourced from PubChem (CID 13484355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).