(1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione

C19H20O3 — CID 10859424

IUPAC(1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione
SMILESCO[C@]12C=C[C@H](C(=O)C1=O)[C@H]1C(=C(C3CC3)C3CC3)C=C[C@H]12
InChIInChI=1S/C19H20O3/c1-22-19-9-8-13(17(20)18(19)21)16-12(6-7-14(16)19)15(10-2-3-10)11-4-5-11/h6-11,13-14,16H,2-5H2,1H3/t13-,14+,16+,19-/m0/s1
InChIKeyJWLALTXPEZTUJI-ZDXGLAPJSA-N
MW296.37 g/mol
LogP2.63
Rot. Bonds3

About (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione

(1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione (PubChem CID 10859424) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione
PubChem CID10859424
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione
SMILESCO[C@]12C=C[C@H](C(=O)C1=O)[C@H]1C(=C(C3CC3)C3CC3)C=C[C@H]12
InChIInChI=1S/C19H20O3/c1-22-19-9-8-13(17(20)18(19)21)16-12(6-7-14(16)19)15(10-2-3-10)11-4-5-11/h6-11,13-14,16H,2-5H2,1H3/t13-,14+,16+,19-/m0/s1
InChIKeyJWLALTXPEZTUJI-ZDXGLAPJSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7a-Methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione
CID 88944462
(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 10777597
(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10943596
(1R,2S,6S,7R,9R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10988522
(1R,2S,6S,7S)-7-methoxy-9-methyl-10-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11053897
(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203580
(1R,2S,6S,7R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203585
(1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203586

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione?
The IUPAC name of (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione (CID 10859424) is (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione.
What is the SMILES notation for (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione?
The canonical SMILES for (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione is CO[C@]12C=C[C@H](C(=O)C1=O)[C@H]1C(=C(C3CC3)C3CC3)C=C[C@H]12.
What is the InChIKey of (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione?
The InChIKey is JWLALTXPEZTUJI-ZDXGLAPJSA-N. The full InChI is InChI=1S/C19H20O3/c1-22-19-9-8-13(17(20)18(19)21)16-12(6-7-14(16)19)15(10-2-3-10)11-4-5-11/h6-11,13-14,16H,2-5H2,1H3/t13-,14+,16+,19-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione?
(1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione has a molecular weight of 296.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione is sourced from PubChem (CID 10859424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).