(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

C30H24O4 — CID 139055633

IUPAC(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESO=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.O=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/2C15H12O2/c2*16-14-10-3-1-2-4-11(10)15(17)13-9-6-5-8(7-9)12(13)14/h2*1-6,8-9,12-13H,7H2/t2*8-,9+,12-,13+
InChIKeyNTOWIWWXTSSWKQ-RGPJRKIYSA-N
MW448.52 g/mol
LogP5.01
Rot. Bonds

About (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (PubChem CID 139055633) has the molecular formula C30H24O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.

Molecular Properties

Compound Name(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
PubChem CID139055633
Molecular FormulaC30H24O4
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESO=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.O=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/2C15H12O2/c2*16-14-10-3-1-2-4-11(10)15(17)13-9-6-5-8(7-9)12(13)14/h2*1-6,8-9,12-13H,7H2/t2*8-,9+,12-,13+
InChIKeyNTOWIWWXTSSWKQ-RGPJRKIYSA-N
XLogP5.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The IUPAC name of (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (CID 139055633) is (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.
What is the SMILES notation for (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The canonical SMILES for (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is O=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.O=C1c2ccccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The InChIKey is NTOWIWWXTSSWKQ-RGPJRKIYSA-N. The full InChI is InChI=1S/2C15H12O2/c2*16-14-10-3-1-2-4-11(10)15(17)13-9-6-5-8(7-9)12(13)14/h2*1-6,8-9,12-13H,7H2/t2*8-,9+,12-,13+.
What are the key properties of (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione has a molecular weight of 448.52 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is sourced from PubChem (CID 139055633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).